[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[(4-methoxy-4-oxobutyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate

C33H48N2O4 — CID 45270198

IUPAC[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[(4-methoxy-4-oxobutyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate
SMILESCOC(=O)CCCNC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H48N2O4/c1-22(20-34-18-6-8-30(36)38-4)27-11-12-28-26-10-9-24-19-25(39-31(37)23-7-5-17-35-21-23)13-15-32(24,2)29(26)14-16-33(27,28)3/h5,7,9,17,21-22,25-29,34H,6,8,10-16,18-20H2,1-4H3/t22-,25+,26+,27-,28+,29+,32+,33-/m1/s1
InChIKeyGJDOIMQYOCGNNN-VEQXFWRMSA-N
MW536.76 g/mol
LogP6.36
Rot. Bonds9

About [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[(4-methoxy-4-oxobutyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate

[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[(4-methoxy-4-oxobutyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate (PubChem CID 45270198) has the molecular formula C33H48N2O4 and a molecular weight of 536.76 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[(4-methoxy-4-oxobutyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[(4-methoxy-4-oxobutyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate
PubChem CID45270198
Molecular FormulaC33H48N2O4
Molecular Weight536.76 g/mol
Exact Mass536.36
IUPAC Name[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[(4-methoxy-4-oxobutyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate
SMILESCOC(=O)CCCNC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H48N2O4/c1-22(20-34-18-6-8-30(36)38-4)27-11-12-28-26-10-9-24-19-25(39-31(37)23-7-5-17-35-21-23)13-15-32(24,2)29(26)14-16-33(27,28)3/h5,7,9,17,21-22,25-29,34H,6,8,10-16,18-20H2,1-4H3/t22-,25+,26+,27-,28+,29+,32+,33-/m1/s1
InChIKeyGJDOIMQYOCGNNN-VEQXFWRMSA-N
XLogP6.36
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[(4-methoxy-4-oxobutyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[(4-methoxy-4-oxobutyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate?
The IUPAC name of [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[(4-methoxy-4-oxobutyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate (CID 45270198) is [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[(4-methoxy-4-oxobutyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[(4-methoxy-4-oxobutyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate?
The canonical SMILES for [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[(4-methoxy-4-oxobutyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate is COC(=O)CCCNC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[(4-methoxy-4-oxobutyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate?
The InChIKey is GJDOIMQYOCGNNN-VEQXFWRMSA-N. The full InChI is InChI=1S/C33H48N2O4/c1-22(20-34-18-6-8-30(36)38-4)27-11-12-28-26-10-9-24-19-25(39-31(37)23-7-5-17-35-21-23)13-15-32(24,2)29(26)14-16-33(27,28)3/h5,7,9,17,21-22,25-29,34H,6,8,10-16,18-20H2,1-4H3/t22-,25+,26+,27-,28+,29+,32+,33-/m1/s1.
What are the key properties of [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[(4-methoxy-4-oxobutyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate?
[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[(4-methoxy-4-oxobutyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate has a molecular weight of 536.76 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[(4-methoxy-4-oxobutyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate is sourced from PubChem (CID 45270198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).