(3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C27H42O — CID 10619946

IUPAC(3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@]12C)CC[C@H](O)C4
InChIInChI=1S/C27H42O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h8,10,17-19,21,25-26,28H,6-7,9,11-16H2,1-5H3/t18-,19+,21-,25+,26-,27+/m0/s1
InChIKeyFYGDBMTUASHJML-WSKWOCNXSA-N
MW382.63 g/mol
LogP6.69
Rot. Bonds5

About (3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 10619946) has the molecular formula C27H42O and a molecular weight of 382.63 g/mol. Its IUPAC name is (3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID10619946
Molecular FormulaC27H42O
Molecular Weight382.63 g/mol
Exact Mass382.32
IUPAC Name(3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@]12C)CC[C@H](O)C4
InChIInChI=1S/C27H42O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h8,10,17-19,21,25-26,28H,6-7,9,11-16H2,1-5H3/t18-,19+,21-,25+,26-,27+/m0/s1
InChIKeyFYGDBMTUASHJML-WSKWOCNXSA-N
XLogP6.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

[(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 100889173
(13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene
CID 98171680
[17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45044456
(3R,3aS,11bS)-3-[(2S,5R)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene
CID 98516235
(3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 20625354
(2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol
CID 163110666
4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol
CID 163110665
(3S,9S,10R,13R,14R,17R)-17-[(5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57378372
[(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11792463
(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66739311
(3R,5R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162948478
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 87628632

Frequently Asked Questions

What is the IUPAC name of (3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 10619946) is (3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@]12C)CC[C@H](O)C4.
What is the InChIKey of (3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is FYGDBMTUASHJML-WSKWOCNXSA-N. The full InChI is InChI=1S/C27H42O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h8,10,17-19,21,25-26,28H,6-7,9,11-16H2,1-5H3/t18-,19+,21-,25+,26-,27+/m0/s1.
What are the key properties of (3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 382.63 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 10619946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).