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

C36H41NO4 — CID 138979334

IUPAC[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-methoxy-4-phenylquinoline-2-carboxylate
SMILESCOc1ccc2nc(C(=O)O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)C(=O)CC[C@@H]54)C3)cc(-c3ccccc3)c2c1
InChIInChI=1S/C36H41NO4/c1-35-17-15-25(19-23(35)9-11-26-29-12-14-33(38)36(29,2)18-16-30(26)35)41-34(39)32-21-27(22-7-5-4-6-8-22)28-20-24(40-3)10-13-31(28)37-32/h4-8,10,13,20-21,23,25-26,29-30H,9,11-12,14-19H2,1-3H3/t23-,25-,26-,29-,30-,35-,36-/m0/s1
InChIKeyJQXOZUYJUWQIKP-WIRFIEECSA-N
MW551.73 g/mol
LogP8.05
Rot. Bonds4

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

[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-methoxy-4-phenylquinoline-2-carboxylate (PubChem CID 138979334) has the molecular formula C36H41NO4 and a molecular weight of 551.73 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-methoxy-4-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-methoxy-4-phenylquinoline-2-carboxylate
PubChem CID138979334
Molecular FormulaC36H41NO4
Molecular Weight551.73 g/mol
Exact Mass551.30
IUPAC Name[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-methoxy-4-phenylquinoline-2-carboxylate
SMILESCOc1ccc2nc(C(=O)O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)C(=O)CC[C@@H]54)C3)cc(-c3ccccc3)c2c1
InChIInChI=1S/C36H41NO4/c1-35-17-15-25(19-23(35)9-11-26-29-12-14-33(38)36(29,2)18-16-30(26)35)41-34(39)32-21-27(22-7-5-4-6-8-22)28-20-24(40-3)10-13-31(28)37-32/h4-8,10,13,20-21,23,25-26,29-30H,9,11-12,14-19H2,1-3H3/t23-,25-,26-,29-,30-,35-,36-/m0/s1
InChIKeyJQXOZUYJUWQIKP-WIRFIEECSA-N
XLogP8.05
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-methoxy-4-phenylquinoline-2-carboxylate?
The IUPAC name of [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-methoxy-4-phenylquinoline-2-carboxylate (CID 138979334) is [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-methoxy-4-phenylquinoline-2-carboxylate.
What is the SMILES notation for [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-methoxy-4-phenylquinoline-2-carboxylate?
The canonical SMILES for [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-methoxy-4-phenylquinoline-2-carboxylate is COc1ccc2nc(C(=O)O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)C(=O)CC[C@@H]54)C3)cc(-c3ccccc3)c2c1.
What is the InChIKey of [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-methoxy-4-phenylquinoline-2-carboxylate?
The InChIKey is JQXOZUYJUWQIKP-WIRFIEECSA-N. The full InChI is InChI=1S/C36H41NO4/c1-35-17-15-25(19-23(35)9-11-26-29-12-14-33(38)36(29,2)18-16-30(26)35)41-34(39)32-21-27(22-7-5-4-6-8-22)28-20-24(40-3)10-13-31(28)37-32/h4-8,10,13,20-21,23,25-26,29-30H,9,11-12,14-19H2,1-3H3/t23-,25-,26-,29-,30-,35-,36-/m0/s1.
What are the key properties of [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-methoxy-4-phenylquinoline-2-carboxylate?
[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-methoxy-4-phenylquinoline-2-carboxylate has a molecular weight of 551.73 g/mol, XLogP of 8.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 6-methoxy-4-phenylquinoline-2-carboxylate is sourced from PubChem (CID 138979334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).