(3S,5R,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one

C22H36O3 — CID 99573712

IUPAC(3S,5R,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
SMILESCC(C)(O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C22H36O3/c1-20(2,25)18-8-7-16-15-6-5-13-11-14(23)9-10-21(13,3)19(15)17(24)12-22(16,18)4/h13-16,18-19,23,25H,5-12H2,1-4H3/t13-,14+,15+,16+,18-,19-,21+,22+/m1/s1
InChIKeyHFONRVIFQIZTLZ-DVJQKOKUSA-N
MW348.53 g/mol
LogP3.96
Rot. Bonds1

About (3S,5R,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one

(3S,5R,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (PubChem CID 99573712) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (3S,5R,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(3S,5R,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
PubChem CID99573712
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(3S,5R,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
SMILESCC(C)(O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C22H36O3/c1-20(2,25)18-8-7-16-15-6-5-13-11-14(23)9-10-21(13,3)19(15)17(24)12-22(16,18)4/h13-16,18-19,23,25H,5-12H2,1-4H3/t13-,14+,15+,16+,18-,19-,21+,22+/m1/s1
InChIKeyHFONRVIFQIZTLZ-DVJQKOKUSA-N
XLogP3.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,5R,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-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

(3R,5R,8S,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 22294396
(3R,5R,8S,9R,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 58857085
(3R,5R,8R,9R,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 124909931
(3S,10S,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 176996177
(3R,5S,8S,9S,10S,13S,14R,17R)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 125035222
(3S,5S,8R,9R,10S,13R,14R,17R)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 124918364
2-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 53261540
methyl (3S,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 86733144
(2S)-2-[(3R,5S,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 99601059
3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 11272
2-[(3R,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 91746648
(2S,4aR,4bS,6aR,8R,10aS,10bS,12aR)-2,8-dihydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,12-tetradecahydrochrysene-1,11-dione
CID 93233001

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of (3S,5R,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (CID 99573712) is (3S,5R,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (3S,5R,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for (3S,5R,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one is CC(C)(O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of (3S,5R,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is HFONRVIFQIZTLZ-DVJQKOKUSA-N. The full InChI is InChI=1S/C22H36O3/c1-20(2,25)18-8-7-16-15-6-5-13-11-14(23)9-10-21(13,3)19(15)17(24)12-22(16,18)4/h13-16,18-19,23,25H,5-12H2,1-4H3/t13-,14+,15+,16+,18-,19-,21+,22+/m1/s1.
What are the key properties of (3S,5R,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
(3S,5R,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 348.53 g/mol, XLogP of 3.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 99573712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).