(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-2,3,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol

C25H32O3 — CID 57202293

IUPAC(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-2,3,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
SMILESC[C@]12CC[C@H]3[C@@H](C=CC4=C[C@@H](O)CC[C@@]43C)[C@@]1(O)CC[C@]2(O)c1ccccc1
InChIInChI=1S/C25H32O3/c1-22-12-10-19(26)16-18(22)8-9-21-20(22)11-13-23(2)24(27,14-15-25(21,23)28)17-6-4-3-5-7-17/h3-9,16,19-21,26-28H,10-15H2,1-2H3/t19-,20-,21+,22-,23+,24-,25-/m0/s1
InChIKeyRGHGCDYJGCKXRZ-GRRKTJPFSA-N
MW380.53 g/mol
LogP4.09
Rot. Bonds1

About (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-2,3,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol

(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-2,3,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol (PubChem CID 57202293) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-2,3,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-2,3,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
PubChem CID57202293
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-2,3,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
SMILESC[C@]12CC[C@H]3[C@@H](C=CC4=C[C@@H](O)CC[C@@]43C)[C@@]1(O)CC[C@]2(O)c1ccccc1
InChIInChI=1S/C25H32O3/c1-22-12-10-19(26)16-18(22)8-9-21-20(22)11-13-23(2)24(27,14-15-25(21,23)28)17-6-4-3-5-7-17/h3-9,16,19-21,26-28H,10-15H2,1-2H3/t19-,20-,21+,22-,23+,24-,25-/m0/s1
InChIKeyRGHGCDYJGCKXRZ-GRRKTJPFSA-N
XLogP4.09
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-2,3,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,14,17-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

(8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 57159766
(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-3-prop-2-enoxy-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 22865413
(8R,9R,10R,13S,14R)-3-(3-aminopropoxy)-10,13-dimethyl-17-phenyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 67640041
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67639850
(1R,2S,4R)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-ol
CID 10721413
(3S,8S,9R,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3-ol
CID 7078183
4-[(8R,9R,10R,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
CID 57032728
(3S,8S,9S,10R,13S,14R,17R)-3-hydroxy-10,13-dimethylspiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 11873417
(3R,8R,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethylspiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 99565966
4-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
CID 67743392
4-[(8R,9R,10S,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
CID 57317701
(3S,5S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1-methylpyrrol-3-yl)-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,5,14,17-tetrol
CID 143404688

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-2,3,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol?
The IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-2,3,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol (CID 57202293) is (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-2,3,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-2,3,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-2,3,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol is C[C@]12CC[C@H]3[C@@H](C=CC4=C[C@@H](O)CC[C@@]43C)[C@@]1(O)CC[C@]2(O)c1ccccc1.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-2,3,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol?
The InChIKey is RGHGCDYJGCKXRZ-GRRKTJPFSA-N. The full InChI is InChI=1S/C25H32O3/c1-22-12-10-19(26)16-18(22)8-9-21-20(22)11-13-23(2)24(27,14-15-25(21,23)28)17-6-4-3-5-7-17/h3-9,16,19-21,26-28H,10-15H2,1-2H3/t19-,20-,21+,22-,23+,24-,25-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-2,3,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol?
(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-2,3,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol has a molecular weight of 380.53 g/mol, XLogP of 4.09, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-2,3,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol is sourced from PubChem (CID 57202293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).