(3R,5R,8R,9R,10S,13S,14S)-3,13-dimethyl-17-(4-methylphenyl)-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C26H36O — CID 134175728

IUPAC(3R,5R,8R,9R,10S,13S,14S)-3,13-dimethyl-17-(4-methylphenyl)-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1ccc(C2=CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C26H36O/c1-17-4-6-18(7-5-17)23-10-11-24-22-9-8-19-16-25(2,27)14-12-20(19)21(22)13-15-26(23,24)3/h4-7,10,19-22,24,27H,8-9,11-16H2,1-3H3/t19-,20+,21-,22-,24+,25-,26-/m1/s1
InChIKeyHKGPJNKRSMTGHD-PPEOIXGNSA-N
MW364.57 g/mol
LogP6.39
Rot. Bonds1

About (3R,5R,8R,9R,10S,13S,14S)-3,13-dimethyl-17-(4-methylphenyl)-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5R,8R,9R,10S,13S,14S)-3,13-dimethyl-17-(4-methylphenyl)-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 134175728) has the molecular formula C26H36O and a molecular weight of 364.57 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S)-3,13-dimethyl-17-(4-methylphenyl)-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8R,9R,10S,13S,14S)-3,13-dimethyl-17-(4-methylphenyl)-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID134175728
Molecular FormulaC26H36O
Molecular Weight364.57 g/mol
Exact Mass364.28
IUPAC Name(3R,5R,8R,9R,10S,13S,14S)-3,13-dimethyl-17-(4-methylphenyl)-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1ccc(C2=CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C26H36O/c1-17-4-6-18(7-5-17)23-10-11-24-22-9-8-19-16-25(2,27)14-12-20(19)21(22)13-15-26(23,24)3/h4-7,10,19-22,24,27H,8-9,11-16H2,1-3H3/t19-,20+,21-,22-,24+,25-,26-/m1/s1
InChIKeyHKGPJNKRSMTGHD-PPEOIXGNSA-N
XLogP6.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3R,5R,8R,9R,10S,13S,14S)-3,13-dimethyl-17-(4-methylphenyl)-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methylphenyl)-oxophosphanium
CID 174992208
3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene
CID 145443059
(3R,5R,8R,9R,10S,13S,14S,16R)-3-hydroxy-3,13,16-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 153418724
(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(1,2-oxazol-5-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122452666
(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 153422632
(3R,5R,8R,9R,10S,13S,14S,16R,17Z)-17-ethylidene-16-fluoro-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 155385035
(3R,9R,14S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 142622942
(3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 154694612
(2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol
CID 155396202
4-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-1-methylpyrazole
CID 145443107
(2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one
CID 159673476
7-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline
CID 74944161

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13S,14S)-3,13-dimethyl-17-(4-methylphenyl)-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8R,9R,10S,13S,14S)-3,13-dimethyl-17-(4-methylphenyl)-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 134175728) is (3R,5R,8R,9R,10S,13S,14S)-3,13-dimethyl-17-(4-methylphenyl)-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8R,9R,10S,13S,14S)-3,13-dimethyl-17-(4-methylphenyl)-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8R,9R,10S,13S,14S)-3,13-dimethyl-17-(4-methylphenyl)-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is Cc1ccc(C2=CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)cc1.
What is the InChIKey of (3R,5R,8R,9R,10S,13S,14S)-3,13-dimethyl-17-(4-methylphenyl)-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is HKGPJNKRSMTGHD-PPEOIXGNSA-N. The full InChI is InChI=1S/C26H36O/c1-17-4-6-18(7-5-17)23-10-11-24-22-9-8-19-16-25(2,27)14-12-20(19)21(22)13-15-26(23,24)3/h4-7,10,19-22,24,27H,8-9,11-16H2,1-3H3/t19-,20+,21-,22-,24+,25-,26-/m1/s1.
What are the key properties of (3R,5R,8R,9R,10S,13S,14S)-3,13-dimethyl-17-(4-methylphenyl)-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5R,8R,9R,10S,13S,14S)-3,13-dimethyl-17-(4-methylphenyl)-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 364.57 g/mol, XLogP of 6.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9R,10S,13S,14S)-3,13-dimethyl-17-(4-methylphenyl)-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134175728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).