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

C25H42O3 — CID 70466561

IUPAC(8R,9R,10S,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-1,10,13,16,16-pentamethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1CC(=O)CC2CC[C@@H]3[C@@H](CC[C@@]4(C)[C@H]3CC(C)(C)C4(O)CCCO)[C@@]12C
InChIInChI=1S/C25H42O3/c1-16-13-18(27)14-17-7-8-19-20(24(16,17)5)9-11-23(4)21(19)15-22(2,3)25(23,28)10-6-12-26/h16-17,19-21,26,28H,6-15H2,1-5H3/t16?,17?,19-,20-,21+,23+,24+,25?/m1/s1
InChIKeyOOLIURUESFYWRH-ZUXGNJSKSA-N
MW390.61 g/mol
LogP4.98
Rot. Bonds3

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

(8R,9R,10S,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-1,10,13,16,16-pentamethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70466561) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-1,10,13,16,16-pentamethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-1,10,13,16,16-pentamethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID70466561
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name(8R,9R,10S,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-1,10,13,16,16-pentamethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1CC(=O)CC2CC[C@@H]3[C@@H](CC[C@@]4(C)[C@H]3CC(C)(C)C4(O)CCCO)[C@@]12C
InChIInChI=1S/C25H42O3/c1-16-13-18(27)14-17-7-8-19-20(24(16,17)5)9-11-23(4)21(19)15-22(2,3)25(23,28)10-6-12-26/h16-17,19-21,26,28H,6-15H2,1-5H3/t16?,17?,19-,20-,21+,23+,24+,25?/m1/s1
InChIKeyOOLIURUESFYWRH-ZUXGNJSKSA-N
XLogP4.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.61
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethyl)-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 13132673
(1S,5S,8R,9S,10S,13S,14S,17S)-17-ethyl-17-hydroxy-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 13020882
(8R,9R,10S,13S,14S)-17-hydroxy-1,10,13-trimethyl-17-prop-2-enyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70360273
2-[(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-1,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl propanoate
CID 13132675
(1S,5S,8R,9R,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11869653
(1R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99568066
(8R,9R,10S,13S,14S)-17-but-3-en-2-yl-17-hydroxy-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57126789
(8R,9R,10R,13S,14S)-10-(hydroxymethyl)-1,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70614946
3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]propanoic acid
CID 70461978
(8R,9S,10R,13S,14S,17S)-1-ethenyl-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 174483993
(5R,8S,9S,10S,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 23617081
1,2,17-trihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 21015402

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-1,10,13,16,16-pentamethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10S,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-1,10,13,16,16-pentamethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one (CID 70466561) is (8R,9R,10S,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-1,10,13,16,16-pentamethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9R,10S,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-1,10,13,16,16-pentamethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10S,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-1,10,13,16,16-pentamethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one is CC1CC(=O)CC2CC[C@@H]3[C@@H](CC[C@@]4(C)[C@H]3CC(C)(C)C4(O)CCCO)[C@@]12C.
What is the InChIKey of (8R,9R,10S,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-1,10,13,16,16-pentamethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is OOLIURUESFYWRH-ZUXGNJSKSA-N. The full InChI is InChI=1S/C25H42O3/c1-16-13-18(27)14-17-7-8-19-20(24(16,17)5)9-11-23(4)21(19)15-22(2,3)25(23,28)10-6-12-26/h16-17,19-21,26,28H,6-15H2,1-5H3/t16?,17?,19-,20-,21+,23+,24+,25?/m1/s1.
What are the key properties of (8R,9R,10S,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-1,10,13,16,16-pentamethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9R,10S,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-1,10,13,16,16-pentamethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 390.61 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-1,10,13,16,16-pentamethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70466561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).