CAS 2203-97-6|CAS 83784-20-7|solu-cortef|4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid|HYDROC...

基本信息

化学结构

分子式

C₂₅H₃₄O₈

分子量

462.53266

精确质量

462.22536805

电荷

InChI

InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1

InChIKey

VWQWXZAWFPZJDA-CGVGKPPMSA-N

Canonic Smiles

OC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C

Isomeric Smiles

O=C(O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]12C)[C@@]1(C(=CC(=O)CC1)CC3)C

计算属性

JChem

LogD (pH = 7.4)

-1.78

LogD (pH = 5.5)

-0.30

Log P

1.54

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

3.66

极化表面积

138.20

极化性

48.46

摩尔折射率

117.44

LOG S

-2.83

数据来源

名称和标识

别名

HYDROCORTISONE HEMISUCCINATEHydrocortisone 21-hemisuccinate氢化可的松琥珀酸酯氢化可的松 21-半琥珀酸酯11β,17α,21-Trihydroxy-4-pregnene-3,20-dione 21-hemisuccinateHydrocortisone hemisuccinate4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-(hydrogensuccinate)hydrocortisone succinateCortisol succinate11beta,17alpha,21-trihydroxypregn-4-ene-3,20-dione 21-succinateHydrocortisone succinate

IUPAC传统名

solu-cortef 4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid hydrocortisone hemisuccinate

IUPAC标准名

4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid 4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid

名称和标识

数据登录号

EC号

218-612-3

CAS号

2203-97-683784-20-7

MDL号

MFCD00046256

PubChem SID

2489553916209477193165424

PubChem CID

16623

Drug Central Database

4,456

LIPID MAPS Instance

LMST02030126

MetaboLights数据库

MTBLS673MTBLS2096MTBLS3750MTBLS1693MTBLS1918MTBLS379

BindingDB数据库

CHEMBL

KEGG DRUG Database

CompTox数据库

LINCS数据库

ACToR数据库

KEGG ID

CHEBI ID

CHEBI:31677CHEBI:199284

SureChEMBL数据库

SCHEMBL7664

数据登录号

化合物性质

产品相关信息

安全信息

MSDS下载

下载链接

个人保护装置

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

保存温度

-20°C

德国WGK号

RTECS编号

TU5010147

药理学性质

理化性质

疏水性(logP)

2.002

化合物性质

分子相关蛋白质

暂无数据

点击上传数据

分子图谱

暂无数据

点击上传数据

描述信息

Sigma Aldrich

H2882

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. H2882.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

ChEBI

CHEBI:31677

A derivative of succinic acid in which one of the carboxy groups is esterified by the C-21 hydroxy group of cortisol (hydrocortisone).

描述信息

参考文献

PubChem文献

数据源提供

• Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 3, 584C, (nmr)

• Castellano, E.E. et al., Acta Cryst. B, 1980, 36, 3063, (cryst. struct)

• Haskins, N.J. et al., Biomed. Mass Spectrom., 1974, 1, 423, (ms)

• van der Sijde, D. et al., Rec. Trav. Chim. (J. R. Neth. Chem. Soc.), 1966, 85, 721, (synth)

• Reichstein, T., Helv. Chim. Acta, 1937, 20, 953, (isol)

• Wendler, N.L. et al., J.A.C.S., 1951, 73, 3818, (synth)

• Fiegel, G., Arzneim.-Forsch., 1975, 25, 560, (use)

• Genard, P., Org. Mass Spectrom., 1979, 12, 396, (pmr)

• U.S. Pat., 1960, 2 936 313; CA, 54, 19783, (phosphate)

• Bhacca, N.S. et al., J.A.C.S., 1973, 95, 8421, (cmr)

• Ger. Pat., 1979, 2 826 257; CA, 93, 26657, (butyrate, propionate)

• Smit, A. et al., Rec. Trav. Chim. (J. R. Neth. Chem. Soc.), 1966, 85, 731, (synth, struct, pmr)

• v. Euw, J. et al., Helv. Chim. Acta, 1942, 25, 988, (struct)

• Florey, K., Anal. Profiles Drug Subst., 1983, 12, 277, (rev, synth, pharmacol, anal)

• Shirasaka, M., Chem. Pharm. Bull., 1961, 9, 152, (synth)

• Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 6346; 6986; 7335

• Saucy, G. et al., Helv. Chim. Acta, 1966, 49, 1529; 1967, 50, 1394, (synth, ir, uv, pmr)

• Zaffaroni, A. et al., J.A.C.S., 1951, 73, 1390, (biosynth)

• Heller, E., Z. Naturforsch., B, 1959, 14, 298, (ir)

• Kirk, D.N. et al., J.C.S. Perkin 2, 1990, 1567, (pmr)

• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, BAV275; HHR000; CNS750; HHQ800; HHQ825; HHQ850; HHQ875

• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 734

• Minagawa, K. et al., J.C.S. Perkin 1, 1988, 587, (synth)

参考文献

生物活性

PubChem BioAssay

生物活性

数据登录号

EC号

218-612-3

CAS号

2203-97-683784-20-7

MDL号

MFCD00046256

PubChem SID

2489553916209477193165424

PubChem CID

16623

Drug Central Database

4,456

LIPID MAPS Instance

LMST02030126

MetaboLights数据库

MTBLS673MTBLS2096MTBLS3750MTBLS1693MTBLS1918MTBLS379

BindingDB数据库

CHEMBL

KEGG DRUG Database

CompTox数据库

LINCS数据库

ACToR数据库

KEGG ID

CHEBI ID

CHEBI:31677CHEBI:199284

SureChEMBL数据库

SCHEMBL7664

化合物性质

产品相关信息

安全信息

MSDS下载

下载链接

个人保护装置

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

保存温度

-20°C

德国WGK号

RTECS编号

TU5010147

药理学性质

理化性质

疏水性(logP)

2.002

描述信息

Sigma Aldrich

H2882

ChEBI

CHEBI:31677

A derivative of succinic acid in which one of the carboxy groups is esterified by the C-21 hydroxy group of cortisol (hydrocortisone).

参考文献

PubChem文献

数据源提供

• Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 3, 584C, (nmr)

• Castellano, E.E. et al., Acta Cryst. B, 1980, 36, 3063, (cryst. struct)

• Haskins, N.J. et al., Biomed. Mass Spectrom., 1974, 1, 423, (ms)

• van der Sijde, D. et al., Rec. Trav. Chim. (J. R. Neth. Chem. Soc.), 1966, 85, 721, (synth)

• Reichstein, T., Helv. Chim. Acta, 1937, 20, 953, (isol)

• Wendler, N.L. et al., J.A.C.S., 1951, 73, 3818, (synth)

• Fiegel, G., Arzneim.-Forsch., 1975, 25, 560, (use)

• Genard, P., Org. Mass Spectrom., 1979, 12, 396, (pmr)

• U.S. Pat., 1960, 2 936 313; CA, 54, 19783, (phosphate)

• Bhacca, N.S. et al., J.A.C.S., 1973, 95, 8421, (cmr)

• Ger. Pat., 1979, 2 826 257; CA, 93, 26657, (butyrate, propionate)

• Smit, A. et al., Rec. Trav. Chim. (J. R. Neth. Chem. Soc.), 1966, 85, 731, (synth, struct, pmr)

• v. Euw, J. et al., Helv. Chim. Acta, 1942, 25, 988, (struct)

• Florey, K., Anal. Profiles Drug Subst., 1983, 12, 277, (rev, synth, pharmacol, anal)

• Shirasaka, M., Chem. Pharm. Bull., 1961, 9, 152, (synth)

• Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 6346; 6986; 7335

• Saucy, G. et al., Helv. Chim. Acta, 1966, 49, 1529; 1967, 50, 1394, (synth, ir, uv, pmr)

• Zaffaroni, A. et al., J.A.C.S., 1951, 73, 1390, (biosynth)

• Heller, E., Z. Naturforsch., B, 1959, 14, 298, (ir)

• Kirk, D.N. et al., J.C.S. Perkin 2, 1990, 1567, (pmr)

• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, BAV275; HHR000; CNS750; HHQ800; HHQ825; HHQ850; HHQ875

• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 734

• Minagawa, K. et al., J.C.S. Perkin 1, 1988, 587, (synth)

生物活性

PubChem BioAssay

名称和标识

别名

IUPAC传统名

solu-cortef 4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid hydrocortisone hemisuccinate

IUPAC标准名

化合物信息

ID:109323