6-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one

C27H41NO2 — CID 587725

About 6-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one

6-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one (PubChem CID 587725) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is 6-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one.

Molecular Properties

• Compound Name: 6-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one
• PubChem CID: 587725
• Molecular Formula: C27H41NO2
• Molecular Weight: 411.63 g/mol
• Exact Mass: 411.31
• IUPAC Name: 6-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one
• SMILES: CC1CN=C(C(C)C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC23C)CC1=O
• InChI: InChI=1S/C27H41NO2/c1-16-15-28-24(14-25(16)30)17(2)21-7-8-22-20-6-5-18-13-19(29)9-11-26(18,3)23(20)10-12-27(21,22)4/h5,16-17,19-23,29H,6-15H2,1-4H3
• InChIKey: SSNUZXQLURLLKP-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 49.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.63
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one?

The IUPAC name of 6-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one (CID 587725) is 6-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one.

What is the SMILES notation for 6-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one?

The canonical SMILES for 6-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one is CC1CN=C(C(C)C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC23C)CC1=O.

What is the InChIKey of 6-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one?

The InChIKey is SSNUZXQLURLLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO2/c1-16-15-28-24(14-25(16)30)17(2)21-7-8-22-20-6-5-18-13-19(29)9-11-26(18,3)23(20)10-12-27(21,22)4/h5,16-17,19-23,29H,6-15H2,1-4H3.

What are the key properties of 6-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one?

6-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one has a molecular weight of 411.63 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one is sourced from PubChem (CID 587725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).