11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylbenzene

C34H39NO2 — CID 145342668

About 11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylbenzene

11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylbenzene (PubChem CID 145342668) has the molecular formula C34H39NO2 and a molecular weight of 493.69 g/mol. Its IUPAC name is 11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylbenzene.

Molecular Properties

• Compound Name: 11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylbenzene
• PubChem CID: 145342668
• Molecular Formula: C34H39NO2
• Molecular Weight: 493.69 g/mol
• Exact Mass: 493.30
• IUPAC Name: 11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylbenzene
• SMILES: C#Cc1ccccc1.CN(C)c1ccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc1
• InChI: InChI=1S/C26H33NO2.C8H6/c1-26-15-22(16-4-7-18(8-5-16)27(2)3)25-20-11-9-19(28)14-17(20)6-10-21(25)23(26)12-13-24(26)29;1-2-8-6-4-3-5-7-8/h4-5,7-8,14,21-24,29H,6,9-13,15H2,1-3H3;1,3-7H
• InChIKey: ZHUFPHSJSQIGID-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.69
LogP ≤ 5	6.68
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylbenzene?

The IUPAC name of 11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylbenzene (CID 145342668) is 11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylbenzene.

What is the SMILES notation for 11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylbenzene?

The canonical SMILES for 11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylbenzene is C#Cc1ccccc1.CN(C)c1ccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc1.

What is the InChIKey of 11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylbenzene?

The InChIKey is ZHUFPHSJSQIGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO2.C8H6/c1-26-15-22(16-4-7-18(8-5-16)27(2)3)25-20-11-9-19(28)14-17(20)6-10-21(25)23(26)12-13-24(26)29;1-2-8-6-4-3-5-7-8/h4-5,7-8,14,21-24,29H,6,9-13,15H2,1-3H3;1,3-7H.

What are the key properties of 11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylbenzene?

11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylbenzene has a molecular weight of 493.69 g/mol, XLogP of 6.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylbenzene is sourced from PubChem (CID 145342668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).