[(3S,4R,8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate

C35H52O4 — CID 101076414

IUPAC[(3S,4R,8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)[C@H]2O)cc1
InChIInChI=1S/C35H52O4/c1-22(2)8-7-9-23(3)27-16-17-28-26-14-15-30-32(36)31(39-33(37)24-10-12-25(38-6)13-11-24)19-21-35(30,5)29(26)18-20-34(27,28)4/h10-13,15,22-23,26-29,31-32,36H,7-9,14,16-21H2,1-6H3/t23-,26+,27-,28+,29+,31+,32-,34-,35-/m1/s1
InChIKeyZLBQQWROWRPKHE-RMLIMGPWSA-N
MW536.80 g/mol
LogP8.23
Rot. Bonds8

About [(3S,4R,8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate

[(3S,4R,8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate (PubChem CID 101076414) has the molecular formula C35H52O4 and a molecular weight of 536.80 g/mol. Its IUPAC name is [(3S,4R,8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(3S,4R,8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate
PubChem CID101076414
Molecular FormulaC35H52O4
Molecular Weight536.80 g/mol
Exact Mass536.39
IUPAC Name[(3S,4R,8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)[C@H]2O)cc1
InChIInChI=1S/C35H52O4/c1-22(2)8-7-9-23(3)27-16-17-28-26-14-15-30-32(36)31(39-33(37)24-10-12-25(38-6)13-11-24)19-21-35(30,5)29(26)18-20-34(27,28)4/h10-13,15,22-23,26-29,31-32,36H,7-9,14,16-21H2,1-6H3/t23-,26+,27-,28+,29+,31+,32-,34-,35-/m1/s1
InChIKeyZLBQQWROWRPKHE-RMLIMGPWSA-N
XLogP8.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.80
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,4R,8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate with MolForge

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Related Compounds

[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate
CID 99568100
[(3S,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 71748929
1-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-O-[4-(4-methoxyphenoxy)carbonylphenyl] octanedioate
CID 102276061
1-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 10-O-[4-(4-methoxyphenoxy)carbonylphenyl] decanedioate
CID 102276062
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-butoxybenzoate
CID 124914368
[(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-ethoxybenzoate;methane
CID 157441584
(3S,4S,8S,9S,10R,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162878179
(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol
CID 91280045
1-(4-acetylphenyl)ethanone;1,2-dimethoxyethane;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;1-(4-methoxyphenyl)ethanone
CID 157406881
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-decoxybenzoate
CID 99568094
[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 53393669
[(3R,8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 99571094

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate?
The IUPAC name of [(3S,4R,8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate (CID 101076414) is [(3S,4R,8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate.
What is the SMILES notation for [(3S,4R,8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate?
The canonical SMILES for [(3S,4R,8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)[C@H]2O)cc1.
What is the InChIKey of [(3S,4R,8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate?
The InChIKey is ZLBQQWROWRPKHE-RMLIMGPWSA-N. The full InChI is InChI=1S/C35H52O4/c1-22(2)8-7-9-23(3)27-16-17-28-26-14-15-30-32(36)31(39-33(37)24-10-12-25(38-6)13-11-24)19-21-35(30,5)29(26)18-20-34(27,28)4/h10-13,15,22-23,26-29,31-32,36H,7-9,14,16-21H2,1-6H3/t23-,26+,27-,28+,29+,31+,32-,34-,35-/m1/s1.
What are the key properties of [(3S,4R,8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate?
[(3S,4R,8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate has a molecular weight of 536.80 g/mol, XLogP of 8.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 101076414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).