(8R,9S,13S,14S,17S)-6-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

C26H30O3 — CID 15291472

IUPAC(8R,9S,13S,14S,17S)-6-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCc1cc(C2=C[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)c3ccc(O)cc32)cc(C)c1O
InChIInChI=1S/C26H30O3/c1-14-10-16(11-15(2)25(14)29)20-13-22-19(18-5-4-17(27)12-21(18)20)8-9-26(3)23(22)6-7-24(26)28/h4-5,10-13,19,22-24,27-29H,6-9H2,1-3H3/t19-,22-,23+,24+,26+/m1/s1
InChIKeyDXGBOMSQRWKFEP-OWFOCKTKSA-N
MW390.52 g/mol
LogP5.43
Rot. Bonds1

About (8R,9S,13S,14S,17S)-6-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17S)-6-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 15291472) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-6-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-6-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID15291472
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Name(8R,9S,13S,14S,17S)-6-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCc1cc(C2=C[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)c3ccc(O)cc32)cc(C)c1O
InChIInChI=1S/C26H30O3/c1-14-10-16(11-15(2)25(14)29)20-13-22-19(18-5-4-17(27)12-21(18)20)8-9-26(3)23(22)6-7-24(26)28/h4-5,10-13,19,22-24,27-29H,6-9H2,1-3H3/t19-,22-,23+,24+,26+/m1/s1
InChIKeyDXGBOMSQRWKFEP-OWFOCKTKSA-N
XLogP5.43
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S,17S)-6-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8R,9S,13S,14S,17S)-6-[4-(dimethylamino)phenyl]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 15291471
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 161011013
(17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 159579931
(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 25118757
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 622994
(1S,3aR,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
CID 58388362
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-6-ethyl-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 10757801
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
(1S,3aR,3bR,9bR,11aS)-11a-methyl-2,3,3a,3b,5,9b,10,11-octahydro-1H-indeno[4,5-c]isochromene-1,7-diol
CID 22091181

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-6-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,17S)-6-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (CID 15291472) is (8R,9S,13S,14S,17S)-6-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-6-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,17S)-6-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is Cc1cc(C2=C[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)c3ccc(O)cc32)cc(C)c1O.
What is the InChIKey of (8R,9S,13S,14S,17S)-6-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is DXGBOMSQRWKFEP-OWFOCKTKSA-N. The full InChI is InChI=1S/C26H30O3/c1-14-10-16(11-15(2)25(14)29)20-13-22-19(18-5-4-17(27)12-21(18)20)8-9-26(3)23(22)6-7-24(26)28/h4-5,10-13,19,22-24,27-29H,6-9H2,1-3H3/t19-,22-,23+,24+,26+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-6-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17S)-6-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 390.52 g/mol, XLogP of 5.43, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-6-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 15291472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).