(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

HCID 222803

Notes Reactions

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Basic information

CAS: 603-98-5
Standard 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
Molecular formula: C21H30O4
Average molar mass: 346.5 g/mol
Monoisotopic mass: 346.21440943

Names & identifiers

Preferred name: (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
English name: Pregn-4-ene-3,20-dione,11,17-dihydroxy-, (11a)-
Molecular formula: C21H30O4
Molecular weight: 346.46

Names & synonyms

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

Show more names

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

Database identifiers

CAS: 603-98-5、641-77-0
PubChem CID: 222803
DTXSID: DTXSID001346637
Nikkaji: J2.460.106D

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 25
Formal charge: 0
Complexity: 667

Experimental & physicochemical properties

Physical DescriptionSolid

Physicochemical properties

Melting point: 216 · 216-218 °C
Boiling point: 523.9 · 523.9±50.0 °C(Predicted)
Density: 1.21 · 1.21±0.1 g/cm3(Predicted)
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|

Chemistry & industry

Pharmacology

Tissue LocationsAdrenal Gland

Cellular LocationsExtracellular

Metabolite Pathways11-beta-hydroxylase deficiency (CYP11B1)

Applications

Uses(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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