[(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

C35H52O3 — CID 99568100

IUPAC[(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
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)C2)cc1
InChIInChI=1S/C35H52O3/c1-23(2)8-7-9-24(3)30-16-17-31-29-15-12-26-22-28(38-33(36)25-10-13-27(37-6)14-11-25)18-20-34(26,4)32(29)19-21-35(30,31)5/h10-14,23-24,28-32H,7-9,15-22H2,1-6H3/t24-,28+,29-,30+,31-,32-,34-,35+/m0/s1
InChIKeyPPBWTHGVBHEQBD-NSYWRSRKSA-N
MW520.80 g/mol
LogP9.26
Rot. Bonds8

About [(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

[(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 (PubChem CID 99568100) has the molecular formula C35H52O3 and a molecular weight of 520.80 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID99568100
Molecular FormulaC35H52O3
Molecular Weight520.80 g/mol
Exact Mass520.39
IUPAC Name[(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
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)C2)cc1
InChIInChI=1S/C35H52O3/c1-23(2)8-7-9-24(3)30-16-17-31-29-15-12-26-22-28(38-33(36)25-10-13-27(37-6)14-11-25)18-20-34(26,4)32(29)19-21-35(30,31)5/h10-14,23-24,28-32H,7-9,15-22H2,1-6H3/t24-,28+,29-,30+,31-,32-,34-,35+/m0/s1
InChIKeyPPBWTHGVBHEQBD-NSYWRSRKSA-N
XLogP9.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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)-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
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,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] 4-ethynylbenzoate
CID 90353765
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
4-[[(3S,8S,9S,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]oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163175061
[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] benzoate;ethane;methanamine
CID 158498256
[(3S,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-(6-prop-2-enoyloxyhexoxy)benzoate
CID 126549653
[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] 3,4-dichlorobenzoate
CID 22218849

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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)C2)cc1.
What is the InChIKey of [(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?
The InChIKey is PPBWTHGVBHEQBD-NSYWRSRKSA-N. The full InChI is InChI=1S/C35H52O3/c1-23(2)8-7-9-24(3)30-16-17-31-29-15-12-26-22-28(38-33(36)25-10-13-27(37-6)14-11-25)18-20-34(26,4)32(29)19-21-35(30,31)5/h10-14,23-24,28-32H,7-9,15-22H2,1-6H3/t24-,28+,29-,30+,31-,32-,34-,35+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 520.80 g/mol, XLogP of 9.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 99568100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).