(3S,7R,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol

C20H32O3 — CID 15231378

IUPAC(3S,7R,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
SMILESC[C@]1(O)CC[C@@]2(C)C(=C[C@H](O)[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C20H32O3/c1-18(23)8-9-19(2)12(11-18)10-15(21)17-13-4-5-16(22)20(13,3)7-6-14(17)19/h10,13-17,21-23H,4-9,11H2,1-3H3/t13-,14-,15-,16-,17-,18-,19-,20-/m0/s1
InChIKeyLFQLFGMUWRIGIU-QFHQRVFTSA-N
MW320.47 g/mol
LogP3.03
Rot. Bonds

About (3S,7R,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol

(3S,7R,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol (PubChem CID 15231378) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (3S,7R,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol.

Molecular Properties

Compound Name(3S,7R,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
PubChem CID15231378
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(3S,7R,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
SMILESC[C@]1(O)CC[C@@]2(C)C(=C[C@H](O)[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C20H32O3/c1-18(23)8-9-19(2)12(11-18)10-15(21)17-13-4-5-16(22)20(13,3)7-6-14(17)19/h10,13-17,21-23H,4-9,11H2,1-3H3/t13-,14-,15-,16-,17-,18-,19-,20-/m0/s1
InChIKeyLFQLFGMUWRIGIU-QFHQRVFTSA-N
XLogP3.03
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,7R,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol 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,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 25108320
(2S,3S,7R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,7,17-tetrol
CID 69250218
(2R,3R,7R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,7,17-tetrol
CID 69250055
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-(1-hydroxy-4,4-dimethylcyclohexyl)propan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 158955124
2-[(8R,9R,10R,13S,14S)-2,7,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate
CID 91206850
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 157388058
(8R,9S,10R,13S,14S,17S)-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69402194
(3S,7R,8S,10R,13R,17R)-3,7,10,13-tetramethyl-17-[(2R,5R)-6,6,6-trifluoro-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 167027224
(3S,17R)-3,7,10,13-tetramethyl-17-(6,6,6-trifluoro-5-methylhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 142317945
18-[(3S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoate
CID 21155389
(3R,7R,8R,9S,10R,13S,14S,16S,17S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol
CID 68996033
(3S,7S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 71748931

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol?
The IUPAC name of (3S,7R,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol (CID 15231378) is (3S,7R,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol.
What is the SMILES notation for (3S,7R,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol?
The canonical SMILES for (3S,7R,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol is C[C@]1(O)CC[C@@]2(C)C(=C[C@H](O)[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (3S,7R,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol?
The InChIKey is LFQLFGMUWRIGIU-QFHQRVFTSA-N. The full InChI is InChI=1S/C20H32O3/c1-18(23)8-9-19(2)12(11-18)10-15(21)17-13-4-5-16(22)20(13,3)7-6-14(17)19/h10,13-17,21-23H,4-9,11H2,1-3H3/t13-,14-,15-,16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (3S,7R,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol?
(3S,7R,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol has a molecular weight of 320.47 g/mol, XLogP of 3.03, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol is sourced from PubChem (CID 15231378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).