[(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

C36H54O3 — CID 134455220

IUPAC[(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
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)[C@H](CC4CC4C)OC(=O)c4ccccc4)CC[C@@H]32)C1
InChIInChI=1S/C36H54O3/c1-6-36(38)19-18-34(4)27(22-36)12-13-28-30-15-14-29(35(30,5)17-16-31(28)34)24(3)32(21-26-20-23(26)2)39-33(37)25-10-8-7-9-11-25/h7-11,23-24,26-32,38H,6,12-22H2,1-5H3/t23?,24-,26?,27-,28-,29+,30-,31-,32-,34-,35+,36-/m0/s1
InChIKeyAGJQCAFCSXJAAY-OWWUIRQWSA-N
MW534.83 g/mol
LogP8.69
Rot. Bonds7

About [(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

[(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 (PubChem CID 134455220) has the molecular formula C36H54O3 and a molecular weight of 534.83 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134455220
Molecular FormulaC36H54O3
Molecular Weight534.83 g/mol
Exact Mass534.41
IUPAC Name[(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
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)[C@H](CC4CC4C)OC(=O)c4ccccc4)CC[C@@H]32)C1
InChIInChI=1S/C36H54O3/c1-6-36(38)19-18-34(4)27(22-36)12-13-28-30-15-14-29(35(30,5)17-16-31(28)34)24(3)32(21-26-20-23(26)2)39-33(37)25-10-8-7-9-11-25/h7-11,23-24,26-32,38H,6,12-22H2,1-5H3/t23?,24-,26?,27-,28-,29+,30-,31-,32-,34-,35+,36-/m0/s1
InChIKeyAGJQCAFCSXJAAY-OWWUIRQWSA-N
XLogP8.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.83
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

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Related Compounds

benzoyl chloride;(4R,5R)-2-tert-butyl-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide;[(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;[(2S,3S)-3-[(3S,5S,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;(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-17-[(E,2S,3R)-3-hydroxyhept-5-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-17-[(E,2S,3S)-3-hydroxyhept-5-en-2-yl]-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,13S,14S,17R)-3-ethyl-17-[(2S)-3-hydroxyhept-5-yn-2-yl]-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,13S,14S,17R)-3-ethyl-17-[(2S,3S)-3-hydroxy-4-(2-methylcyclopropyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,9S,10S,13S,14S,17R)-3-ethyl-17-[(2S,3S)-3-hydroxy-4-(2-methylcyclopropyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methyl thiohypofluorite;oxolane
CID 163429183
[(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
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
(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1R,2S)-1-cyclopropyl-1-hydroxypropan-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
CID 171642816
(3S)-3-ethyl-17-[(2S)-3-hydroxy-4-methylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167251740
(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-17-(1-hydroxy-1-pyridin-3-ylpropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 175288772
[(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
(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146483236
(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134455113
magnesium;benzene;(2S)-2-[(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]propanal;(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-17-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-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,13S,14S,17R)-3-ethyl-17-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methane;bromide
CID 163847016
(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-4-cyclopentyl-3-hydroxybutan-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
CID 134455041
[(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate
CID 101006998

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)[C@H](CC4CC4C)OC(=O)c4ccccc4)CC[C@@H]32)C1.
What is the InChIKey of [(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?
The InChIKey is AGJQCAFCSXJAAY-OWWUIRQWSA-N. The full InChI is InChI=1S/C36H54O3/c1-6-36(38)19-18-34(4)27(22-36)12-13-28-30-15-14-29(35(30,5)17-16-31(28)34)24(3)32(21-26-20-23(26)2)39-33(37)25-10-8-7-9-11-25/h7-11,23-24,26-32,38H,6,12-22H2,1-5H3/t23?,24-,26?,27-,28-,29+,30-,31-,32-,34-,35+,36-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 534.83 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 [(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 is sourced from PubChem (CID 134455220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).