(8R,9R,10R,13R,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one

C19H28O4 — CID 68918323

IUPAC(8R,9R,10R,13R,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one
SMILESC[C@]12CCC(O)CC1=CC(=O)[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@]12O
InChIInChI=1S/C19H28O4/c1-17-6-3-12(20)9-11(17)10-14(21)16-13(17)4-7-18(2)15(22)5-8-19(16,18)23/h10,12-13,15-16,20,22-23H,3-9H2,1-2H3/t12?,13-,15?,16+,17+,18-,19-/m1/s1
InChIKeyYQSGMKPJOSETEO-ZDQOVUPYSA-N
MW320.43 g/mol
LogP1.96
Rot. Bonds

About (8R,9R,10R,13R,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one

(8R,9R,10R,13R,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one (PubChem CID 68918323) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (8R,9R,10R,13R,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(8R,9R,10R,13R,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one
PubChem CID68918323
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(8R,9R,10R,13R,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one
SMILESC[C@]12CCC(O)CC1=CC(=O)[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@]12O
InChIInChI=1S/C19H28O4/c1-17-6-3-12(20)9-11(17)10-14(21)16-13(17)4-7-18(2)15(22)5-8-19(16,18)23/h10,12-13,15-16,20,22-23H,3-9H2,1-2H3/t12?,13-,15?,16+,17+,18-,19-/m1/s1
InChIKeyYQSGMKPJOSETEO-ZDQOVUPYSA-N
XLogP1.96
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (8R,9R,10R,13R,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,8R,9S,10R,13R,14S,17S)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867964
(3S,8R,9S,10R,12R,13S,14R,17R)-17-acetyl-3,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-7-one
CID 177392486
(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one
CID 87650456
(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 69445143
(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 69445856
(3S,10R,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 23427463
(3S,8R,9S,10R,13R,14S,17S)-3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one
CID 45033667
3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one
CID 4168540
3-[(3S,8S,9S,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 162855953
17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one;sulfuric acid
CID 69348453
actinium;(10R,13S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol;(10'R,13'S)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one
CID 157490658
(8R,9R,10R,13S,14S)-10,13-dimethyl-17-(trifluoromethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 69043721

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13R,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one?
The IUPAC name of (8R,9R,10R,13R,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one (CID 68918323) is (8R,9R,10R,13R,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (8R,9R,10R,13R,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one?
The canonical SMILES for (8R,9R,10R,13R,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one is C[C@]12CCC(O)CC1=CC(=O)[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@]12O.
What is the InChIKey of (8R,9R,10R,13R,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one?
The InChIKey is YQSGMKPJOSETEO-ZDQOVUPYSA-N. The full InChI is InChI=1S/C19H28O4/c1-17-6-3-12(20)9-11(17)10-14(21)16-13(17)4-7-18(2)15(22)5-8-19(16,18)23/h10,12-13,15-16,20,22-23H,3-9H2,1-2H3/t12?,13-,15?,16+,17+,18-,19-/m1/s1.
What are the key properties of (8R,9R,10R,13R,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one?
(8R,9R,10R,13R,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one has a molecular weight of 320.43 g/mol, XLogP of 1.96, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13R,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 68918323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).