(5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one

C20H28O3 — CID 66708720

IUPAC(5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
SMILESCO[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@@H]4C=C(O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C20H28O3/c1-19-8-6-13(21)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(22)18(20)23-3/h6,8,10,12,14-16,18,21H,4-5,7,9,11H2,1-3H3/t12-,14-,15+,16+,18-,19+,20+/m1/s1
InChIKeyRUWOWIFYEQXCRE-CMHLCETHSA-N
MW316.44 g/mol
LogP4.05
Rot. Bonds1

About (5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one

(5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (PubChem CID 66708720) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
PubChem CID66708720
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
SMILESCO[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@@H]4C=C(O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C20H28O3/c1-19-8-6-13(21)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(22)18(20)23-3/h6,8,10,12,14-16,18,21H,4-5,7,9,11H2,1-3H3/t12-,14-,15+,16+,18-,19+,20+/m1/s1
InChIKeyRUWOWIFYEQXCRE-CMHLCETHSA-N
XLogP4.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-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

(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708413
(8S,10S,13S,14S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-one
CID 66708476
(8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 57419017
[(5R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-16-yl] acetate
CID 66708134
(3S,4S,5S,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-4-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 90344374
(8R,9R,10R,13S,14S)-17-methoxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57106656
(5R,7S,8R,9S,10R,13S,14S,17S)-7,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 67055732
(5R,7R,8R,9S,10R,13S,14S,17S)-7,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708087
(8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-17-ol
CID 66708501
(8R,9S,10S,13S,14S,17R)-17-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 10626746
(3S,4S,5S,8R,9S,10R,13S,14S,17R)-17-ethyl-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 162961569
methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 11002070

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
The IUPAC name of (5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (CID 66708720) is (5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one.
What is the SMILES notation for (5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
The canonical SMILES for (5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one is CO[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@@H]4C=C(O)C=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
The InChIKey is RUWOWIFYEQXCRE-CMHLCETHSA-N. The full InChI is InChI=1S/C20H28O3/c1-19-8-6-13(21)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(22)18(20)23-3/h6,8,10,12,14-16,18,21H,4-5,7,9,11H2,1-3H3/t12-,14-,15+,16+,18-,19+,20+/m1/s1.
What are the key properties of (5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
(5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 316.44 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 66708720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).