(8S,11R,13S,14R)-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one

C29H37NO2 — CID 67877411

About (8S,11R,13S,14R)-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,11R,13S,14R)-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 67877411) has the molecular formula C29H37NO2 and a molecular weight of 431.62 g/mol. Its IUPAC name is (8S,11R,13S,14R)-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,11R,13S,14R)-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 67877411
• Molecular Formula: C29H37NO2
• Molecular Weight: 431.62 g/mol
• Exact Mass: 431.28
• IUPAC Name: (8S,11R,13S,14R)-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CN(C)c1ccc([C@H]2C[C@]3(C)C(CCCO)=CC[C@@H]3[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
• InChI: InChI=1S/C29H37NO2/c1-29-18-26(19-6-10-22(11-7-19)30(2)3)28-24-14-12-23(32)17-20(24)8-13-25(28)27(29)15-9-21(29)5-4-16-31/h6-7,9-11,17,25-27,31H,4-5,8,12-16,18H2,1-3H3/t25-,26+,27+,29+/m0/s1
• InChIKey: PVETUOHPANSPES-NFWVVERESA-N
• XLogP: 5.96
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.62
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14R)-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,11R,13S,14R)-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 67877411) is (8S,11R,13S,14R)-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,11R,13S,14R)-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,11R,13S,14R)-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one is CN(C)c1ccc([C@H]2C[C@]3(C)C(CCCO)=CC[C@@H]3[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.

What is the InChIKey of (8S,11R,13S,14R)-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is PVETUOHPANSPES-NFWVVERESA-N. The full InChI is InChI=1S/C29H37NO2/c1-29-18-26(19-6-10-22(11-7-19)30(2)3)28-24-14-12-23(32)17-20(24)8-13-25(28)27(29)15-9-21(29)5-4-16-31/h6-7,9-11,17,25-27,31H,4-5,8,12-16,18H2,1-3H3/t25-,26+,27+,29+/m0/s1.

What are the key properties of (8S,11R,13S,14R)-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one?

(8S,11R,13S,14R)-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 431.62 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14R)-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67877411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).