[(3S,6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate

C35H54O3 — CID 157469525

IUPAC[(3S,6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate
SMILESCC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)c1ccccc1
InChIInChI=1S/C35H54O3/c1-23(2)31(38-32(36)25-10-8-7-9-11-25)17-12-24(3)28-15-16-29-27-14-13-26-22-33(4,37)20-21-34(26,5)30(27)18-19-35(28,29)6/h7-11,23-24,26-31,37H,12-22H2,1-6H3/t24-,26+,27+,28-,29+,30+,31+,33+,34+,35-/m1/s1
InChIKeyHKNZUAOTVWELQW-JJKQKSHISA-N
MW522.81 g/mol
LogP8.69
Rot. Bonds7

About [(3S,6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate

[(3S,6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate (PubChem CID 157469525) has the molecular formula C35H54O3 and a molecular weight of 522.81 g/mol. Its IUPAC name is [(3S,6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate
PubChem CID157469525
Molecular FormulaC35H54O3
Molecular Weight522.81 g/mol
Exact Mass522.41
IUPAC Name[(3S,6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate
SMILESCC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)c1ccccc1
InChIInChI=1S/C35H54O3/c1-23(2)31(38-32(36)25-10-8-7-9-11-25)17-12-24(3)28-15-16-29-27-14-13-26-22-33(4,37)20-21-34(26,5)30(27)18-19-35(28,29)6/h7-11,23-24,26-31,37H,12-22H2,1-6H3/t24-,26+,27+,28-,29+,30+,31+,33+,34+,35-/m1/s1
InChIKeyHKNZUAOTVWELQW-JJKQKSHISA-N
XLogP8.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.81
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate with MolForge

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Related Compounds

potassium;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;[(3S,6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate;hydroxide
CID 163792014
[(6R)-6-[(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate
CID 139401182
[(3R,7R)-7-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethyloctan-3-yl] benzoate
CID 134452066
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 22950348
(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 135209405
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159102592
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159102593
[(2S,3S)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-(2-methylcyclopropyl)butan-2-yl] benzoate
CID 134455220
(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784
3,10,13-trimethyl-17-(5-methylhept-6-yn-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123740678
disodium;benzoyl chloride;[(1S,4R)-1-cyclopropyl-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] benzoate;[(1R,4R)-1-cyclopropyl-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] benzoate;[(4R)-1-cyclopropyl-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] benzoate;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-cyclopropyl-5-hydroxypentan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-cyclopropyl-5-hydroxypentan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-cyclopropyl-5-hydroxypentan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methyl thiohypofluorite;dihydroxide
CID 162072127
[(1S,3R,8S,9S,10R,13R,14S,17R)-1-benzoyloxy-17-[(2R,5R)-5-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 22797553

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate?
The IUPAC name of [(3S,6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate (CID 157469525) is [(3S,6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate.
What is the SMILES notation for [(3S,6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate?
The canonical SMILES for [(3S,6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate is CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)c1ccccc1.
What is the InChIKey of [(3S,6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate?
The InChIKey is HKNZUAOTVWELQW-JJKQKSHISA-N. The full InChI is InChI=1S/C35H54O3/c1-23(2)31(38-32(36)25-10-8-7-9-11-25)17-12-24(3)28-15-16-29-27-14-13-26-22-33(4,37)20-21-34(26,5)30(27)18-19-35(28,29)6/h7-11,23-24,26-31,37H,12-22H2,1-6H3/t24-,26+,27+,28-,29+,30+,31+,33+,34+,35-/m1/s1.
What are the key properties of [(3S,6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate?
[(3S,6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate has a molecular weight of 522.81 g/mol, XLogP of 8.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate is sourced from PubChem (CID 157469525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).