CAS 125-10-0|cortancyl|2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien...

基本信息

化学结构

分子式

C₂₃H₂₈O₆

分子量

400.46482

精确质量

400.18858862

电荷

InChI

InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1

InChIKey

MOVRKLZUVNCBIP-RFZYENFJSA-N

Canonic Smiles

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

Isomeric Smiles

[C@]12([C@@](C(=O)COC(=O)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)C(=O)C2)O)C

计算属性

JChem

LogD (pH = 7.4)

2.10

LogD (pH = 5.5)

2.10

Log P

2.10

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

12.60

极化表面积

97.74

极化性

42.51

摩尔折射率

106.72

LOG S

-3.71

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC传统名

cortancyl 2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate prednisone acetate

IUPAC标准名

2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate 2-[(1R,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-7,10-dioxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate

别名

NisoneNSC 10965FerrosanPrednisone acetateDeltalone21-Acetoxy-17α-hydroxypregna-1,4-diene-3,11,20-trioneCortancylPrednisone AcetateDelcortin2-((8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate1-Cortisone 21-AcetateDelta-Corlin21-(Acetyloxy)-17-hydroxy-pregna-1,4-diene-3,11,20-trioneΔ-CorlinPrednisone 21-Acetate1-Dehydrocortisone Acetatecortancyl21-Acetoxy-17alpha-hydroxypregna-1,4-diene-3,11,20-trionePrednisone 21-acetate1,4-Pregnadien-17alpha,21-diol-3,11,20-trione-21-acetatedelta1-Cortisone-21-acetateCortancyldelta'-Dehydrocortisone acetate

名称和标识

数据登录号

CAS号

PubChem CID

PubChem SID

MetaboLights数据库

KEGG DRUG Database

KEGG ID

CHEMBL

CompTox数据库

DrugBank ID

ACToR数据库

专利号

CHEBI ID

SureChEMBL数据库

Beilstein号

数据登录号

化合物性质

产品相关信息

质检报告

下载链接

应用领域

Antiinflammatory

Immunosuppressive

生物来源

Obt. from pregn-4-ene-3,11,20-trione by incubation with Corynebacterium simplex

安全信息

保存条件

Refrigerator

MSDS下载

下载链接

药理学性质

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

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描述信息

TRC

P703825

Adrenocortical steroid antiinflammatory.

描述信息

参考文献

PubChem文献

数据源提供

• Zhang, L., et al.: App. Biochem. Biotechnol., 159, 642 (2009)

• Ma, Y., J. Steroid Biochem. Mol. Biol., 117, 146 (2009)

• Tseikinskii, V.M. et al., Bioorg. Khim., 1979, 5, 1677, (cryst struct)

• Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 6213

• Gambertoglio, J.G. et al., J. Pharmacokinet. Biopharm., 1980, 8, 1, (rev)

• Pickup, M.E., Clin. Pharmacokinet., 1979, 4, 111, (rev)

• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, PLZ000; PLZ100

• Nobile, A. et al., J.A.C.S., 1955, 77, 4184, (synth)

• Herzog, H.L. et al., Science (Washington, D.C.), 1955, 121, 176, (struct)

• Herzog, H.L. et al., Tetrahedron, 1962, 18, 581, (synth)

• Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 3, 587B, (nmr)

• Gardi, R. et al., Gazz. Chim. Ital., 1963, 93, 431, (ir, uv)

• Hickey, J.P. et al., J. Magn. Reson., 1980, 38, 501, (cmr)

• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 738

参考文献

生物活性

PubChem BioAssay

生物活性

数据来源

产品目录

学术数据

名称和标识

IUPAC传统名

cortancyl 2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate prednisone acetate

IUPAC标准名

别名