CAS 641-77-0|11β,17α-Dihydroxyprogesterone|4-Pregnene-11β,17α-diol-3,20-dione|21-Deoxycortisol|(1S,2R,10S,11S,14R,15S,17S)-14-acetyl-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0<sup>2</sup>,<...

基本信息

化学结构

分子式

C₂₁H₃₀O₄

分子量

346.4605

精确质量

346.21440944

电荷

InChI

InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1

InChIKey

LCZBQMKVFQNSJR-UJPCIWJBSA-N

Canonic Smiles

O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C

Isomeric Smiles

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

计算属性

JChem

LogD (pH = 7.4)

2.09

LogD (pH = 5.5)

2.09

Log P

2.09

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

12.69

极化表面积

74.60

极化性

38.81

摩尔折射率

95.70

LOG S

-3.15

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

11β,17α-Dihydroxyprogesterone4-Pregnene-11β,17α-diol-3,20-dione21-Deoxycortisol11β,17α-Dihydroxy-4-pregnene-3,20-dione21-Desoxycortisol11β,17-Dihydroxypogesterone21-Deoxy Cortisol21-Dehydrohydrocortisone11β,17α-Dihydroxypregn-4-ene-3,20-dione(11β)-11,17-Dihydroxypregn-4-ene-3,20-dionePregn-4-ene-11β,17α-diol-3,20-dione21-Deoxyhydrocortisone11beta,17alpha-dihydroxyprogesterone(1R,3aS,3bS,9aR,9bS,10S,11aS)-1-acetyl-1,10-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,8,9,9a,9b,10,11,11a-tetradecahydro-7H-cyclopenta[a]phenanthren-7-onepregn-4-ene-11beta,17alpha-diol-3,20-dione21-deoxycortisol11-beta,17-alpha-dihydroxypregn-4-ene-3,20-dione21-deoxycortisol4-pregnene-11beta,17alpha-diol-3,20-dione11beta,17-dihydroxyprogesterone11beta,17alpha-dihydroxypregn-4-ene-3,20-dione

IUPAC标准名

(1S,2R,10S,11S,14R,15S,17S)-14-acetyl-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one (1R,3aS,3bS,9aR,9bS,10S,11aS)-1-acetyl-1,10-dihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

IUPAC传统名

21-deoxyhydrocortisone 21-deoxycortisol

名称和标识

数据登录号

CAS号

641-77-0

MDL号

MFCD00056476

PubChem SID

24899039162227889404333135

EC号

211-375-7

PubChem CID

92827

MetaboLights数据库

MTBLS2782MTBLS2688MTBLS1282MTBLS1918MTBLS2145MTBLS2406MTBLS3725MTBLS586MTBLS1903

LIPID MAPS Instance

LMST02030195

专利号

WO2007103373US2007213296

PubMed文献链接

287744963145022725318828753277631024928274192614011165517348454764372245107316382555382174565742861058880557902849915132583162986404

FooDB数据库

FDB023283

BRENDA Ligand数据库

968979121796019

CHEBI ID

CHEBI:1297CHEBI:28697CHEBI:19801

BRENDA数据库

BKMS React数据库

GeneOntology数据库

SureChEMBL数据库

HMDB数据库

CHEMBL

KEGG ID

维基百科标题

数据登录号

化合物性质

安全信息

德国WGK号

个人保护装置

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

MSDS下载

下载链接

产品相关信息

质检报告

下载链接

化合物性质

分子相关蛋白质

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分子图谱

暂无数据

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描述信息

TRC

D232605

A metabolite of Fluticasone propionate (F599500).

Sigma Aldrich

P9521

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P9521.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

ChEBI

CHEBI:28697

A deoxycortisol that is 17xi-pregn-4-ene-3,20-dione substituted by a beta-hydroxy group at position 11 and an alpha-hydroxy group at position 17. It is a marker of virilizing adrenal hyperplasia caused by 21-hydroxylase deficiency.

描述信息

参考文献

PubChem文献

数据源提供

• Fliri, A., et al.: J. Med. Chem., 48, 6918 (2004)

• Ekins, S., et al.: J. Pharmacol. Toxicol. Methods, 53, 38 (2004)

• Li, S., et al.: Science, 303, 540 (2004)

参考文献

生物活性

PubChem BioAssay

生物活性

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