基本情報
- CAS
603-98-5- 標準SMILES
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C- InChIKey
LCZBQMKVFQNSJR-CZUPSRJTSA-N- 分子式
- C21H30O4
- 平均分子量
- 346.5 g/mol
- 単同位体質量
- 346.21440943
名称と識別子
- 優先名称
- (8S,9S,10R,11R,13S,14S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
- IUPAC
- (8S,9S,10R,11R,13S,14S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
- 英語名
- Pregn-4-ene-3,20-dione,11,17-dihydroxy-, (11a)-
- 分子式
- C21H30O4
- 分子量
- 346.46
名称と別名
603-98-5(8S,9S,10R,11R,13S,14S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one(11alpha)-11,17-Dihydroxypregn-4-ene-3,20-dionePregn-4-ene-3,20-dione,11,17-dihydroxy-, (11a)-21-Dehydrohydrocortisone(11?)-11,17-Dihydroxypregn-4-ene-3,20-dioneSCHEMBL139280(11|A)-11,17-Dihydroxypregn-4-ene-3,20-dione11b,17a-Dihydroxyprogesterone11b,17-dihydroxy-ProgesteroneNSC9730NSC-9730
名称をさらに表示
Benodanil Impurity 3Progesterone Impurity 4811α,17α-Dihydroxyprogesterone11a,17a-Dihydroxyprogesterone4-PREGNEN-11α, 17α-DIOL-3-ONE11α,17α-Dihydroxy-4-prenene-3,20-dione11α,17α-Dihydroxy-4-pregnene-3,20-dione11a,17a-Dihydroxy-4-pregnene-3,20-dione(11α)-11,17-Dihydroxypregn-4-ene-3,20-dione
NSC48979NSC-4897911alpha,17alpha-dihydroxyprogesteronePregn-4-ene-11b,17a-diol-3,20-dione11b,17-dihydroxy-Pregn-4-ene-3,20-dione11b,17a-Dihydroxypregn-4-ene-3,20-dioneI82211
物性
構造計算による物性
- XLogP
- 1.7
- 極性表面積
- 74.6 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 1
- 重原子数
- 25
- 形式電荷
- 0
- 複雑度
- 667
実験および物理化学的性質
Physical DescriptionSolid
物理化学的性質
- 融点
- 216 · 216-218 °C
- 沸点
- 523.9 · 523.9±50.0 °C(Predicted)
- 比重(密度)
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 12.86 · 12.86±0.70(Predicted)
- InChI
- InChI=1/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-/s3
- InChIKey
- LCZBQMKVFQNSJR-MXBJKANSNA-N
- SMILES
- C1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](C[C@H]1O)(C)[C@@](O)(C(=O)C)CC3)CC2 |&1:4,8,10,12,14,16,19,r|
化学と産業
薬理情報
Tissue LocationsAdrenal Gland
Cellular LocationsExtracellular
Metabolite Pathways11-beta-hydroxylase deficiency (CYP11B1)
応用分野
使用(11α)-11,17-Dihydroxypregn-4-ene-3,20-dione is a dihydroxyl product of progesterone by three species of the genus Humicola;Also, it is derived from 11α-Hydroxy Progesterone (H952335), which is a Progesterone (P755900) metabolite.
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