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

C34H39NO5 — CID 99571160

IUPAC[(2R,5S,8R,9S,10S,13S,14S,17S)-2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
SMILESC[C@]12C[C@H]([C@@]3(O)C(=O)Nc4ccccc43)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C34H39NO5/c1-32-17-16-24-22(23(32)14-15-29(32)40-30(37)20-8-4-3-5-9-20)13-12-21-18-28(36)26(19-33(21,24)2)34(39)25-10-6-7-11-27(25)35-31(34)38/h3-11,21-24,26,29,39H,12-19H2,1-2H3,(H,35,38)/t21-,22-,23-,24-,26-,29-,32-,33-,34+/m0/s1
InChIKeyPYXUJKFDHIHOAM-XLKCSJPNSA-N
MW541.69 g/mol
LogP5.89
Rot. Bonds3

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

[(2R,5S,8R,9S,10S,13S,14S,17S)-2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate (PubChem CID 99571160) has the molecular formula C34H39NO5 and a molecular weight of 541.69 g/mol. Its IUPAC name is [(2R,5S,8R,9S,10S,13S,14S,17S)-2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate.

Molecular Properties

Compound Name[(2R,5S,8R,9S,10S,13S,14S,17S)-2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
PubChem CID99571160
Molecular FormulaC34H39NO5
Molecular Weight541.69 g/mol
Exact Mass541.28
IUPAC Name[(2R,5S,8R,9S,10S,13S,14S,17S)-2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
SMILESC[C@]12C[C@H]([C@@]3(O)C(=O)Nc4ccccc43)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C34H39NO5/c1-32-17-16-24-22(23(32)14-15-29(32)40-30(37)20-8-4-3-5-9-20)13-12-21-18-28(36)26(19-33(21,24)2)34(39)25-10-6-7-11-27(25)35-31(34)38/h3-11,21-24,26,29,39H,12-19H2,1-2H3,(H,35,38)/t21-,22-,23-,24-,26-,29-,32-,33-,34+/m0/s1
InChIKeyPYXUJKFDHIHOAM-XLKCSJPNSA-N
XLogP5.89
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11872176
[(5R,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11867727
[(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 163068965
[(5S,8S,9R,10S,13S,14R,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
CID 124867071
[(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
CID 124905894
3-[(3aS)-3-benzoyloxy-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 51055596
[(8R,9S,10S,13S,14S,17S)-3-(methoxycarbamoyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 15485982
[(3R,3aS,5aS,6R,9aS,9bR)-6-bromo-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] benzoate
CID 125030611
[(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] benzoate
CID 10596088
[(2R,5R,8R,9R,10S,13R,14R,17R)-2-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124897116
[(2S,5R,8R,9S,10S,13S,14S,17R)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 99568086
[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 16627147

Frequently Asked Questions

What is the IUPAC name of [(2R,5S,8R,9S,10S,13S,14S,17S)-2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The IUPAC name of [(2R,5S,8R,9S,10S,13S,14S,17S)-2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate (CID 99571160) is [(2R,5S,8R,9S,10S,13S,14S,17S)-2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate.
What is the SMILES notation for [(2R,5S,8R,9S,10S,13S,14S,17S)-2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The canonical SMILES for [(2R,5S,8R,9S,10S,13S,14S,17S)-2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate is C[C@]12C[C@H]([C@@]3(O)C(=O)Nc4ccccc43)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)c3ccccc3)CC[C@@H]12.
What is the InChIKey of [(2R,5S,8R,9S,10S,13S,14S,17S)-2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The InChIKey is PYXUJKFDHIHOAM-XLKCSJPNSA-N. The full InChI is InChI=1S/C34H39NO5/c1-32-17-16-24-22(23(32)14-15-29(32)40-30(37)20-8-4-3-5-9-20)13-12-21-18-28(36)26(19-33(21,24)2)34(39)25-10-6-7-11-27(25)35-31(34)38/h3-11,21-24,26,29,39H,12-19H2,1-2H3,(H,35,38)/t21-,22-,23-,24-,26-,29-,32-,33-,34+/m0/s1.
What are the key properties of [(2R,5S,8R,9S,10S,13S,14S,17S)-2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate?
[(2R,5S,8R,9S,10S,13S,14S,17S)-2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate has a molecular weight of 541.69 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S,8R,9S,10S,13S,14S,17S)-2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate is sourced from PubChem (CID 99571160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).