(8S,10S,13S,14S,17R)-17-hydroxy-17-[2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]acetyl]-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

C31H41N3O4 — CID 14307821

IUPAC(8S,10S,13S,14S,17R)-17-hydroxy-17-[2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]acetyl]-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCOc1cccc(N2CCN(CC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)C5=CC[C@@]43C)CC2)n1
InChIInChI=1S/C31H41N3O4/c1-29-12-9-22(35)19-21(29)7-8-23-24(29)10-13-30(2)25(23)11-14-31(30,37)26(36)20-33-15-17-34(18-16-33)27-5-4-6-28(32-27)38-3/h4-6,10,19,23,25,37H,7-9,11-18,20H2,1-3H3/t23-,25+,29+,30+,31+/m1/s1
InChIKeyVFQOCIHFYXXQCW-JKDNAFQXSA-N
MW519.69 g/mol
LogP3.96
Rot. Bonds5

About (8S,10S,13S,14S,17R)-17-hydroxy-17-[2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]acetyl]-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,10S,13S,14S,17R)-17-hydroxy-17-[2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]acetyl]-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 14307821) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is (8S,10S,13S,14S,17R)-17-hydroxy-17-[2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]acetyl]-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10S,13S,14S,17R)-17-hydroxy-17-[2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]acetyl]-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID14307821
Molecular FormulaC31H41N3O4
Molecular Weight519.69 g/mol
Exact Mass519.31
IUPAC Name(8S,10S,13S,14S,17R)-17-hydroxy-17-[2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]acetyl]-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCOc1cccc(N2CCN(CC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)C5=CC[C@@]43C)CC2)n1
InChIInChI=1S/C31H41N3O4/c1-29-12-9-22(35)19-21(29)7-8-23-24(29)10-13-30(2)25(23)11-14-31(30,37)26(36)20-33-15-17-34(18-16-33)27-5-4-6-28(32-27)38-3/h4-6,10,19,23,25,37H,7-9,11-18,20H2,1-3H3/t23-,25+,29+,30+,31+/m1/s1
InChIKeyVFQOCIHFYXXQCW-JKDNAFQXSA-N
XLogP3.96
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8S,10S,13S,14S,17R)-17-hydroxy-17-[2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]acetyl]-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S,17R)-17-hydroxy-17-[2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]acetyl]-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10S,13S,14S,17R)-17-hydroxy-17-[2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]acetyl]-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 14307821) is (8S,10S,13S,14S,17R)-17-hydroxy-17-[2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]acetyl]-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10S,13S,14S,17R)-17-hydroxy-17-[2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]acetyl]-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10S,13S,14S,17R)-17-hydroxy-17-[2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]acetyl]-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is COc1cccc(N2CCN(CC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)C5=CC[C@@]43C)CC2)n1.
What is the InChIKey of (8S,10S,13S,14S,17R)-17-hydroxy-17-[2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]acetyl]-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is VFQOCIHFYXXQCW-JKDNAFQXSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-29-12-9-22(35)19-21(29)7-8-23-24(29)10-13-30(2)25(23)11-14-31(30,37)26(36)20-33-15-17-34(18-16-33)27-5-4-6-28(32-27)38-3/h4-6,10,19,23,25,37H,7-9,11-18,20H2,1-3H3/t23-,25+,29+,30+,31+/m1/s1.
What are the key properties of (8S,10S,13S,14S,17R)-17-hydroxy-17-[2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]acetyl]-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,10S,13S,14S,17R)-17-hydroxy-17-[2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]acetyl]-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 519.69 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13S,14S,17R)-17-hydroxy-17-[2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]acetyl]-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 14307821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).