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

C34H38O3 — CID 144863377

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

17-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne (PubChem CID 144863377) has the molecular formula C34H38O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is 17-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne.

Molecular Properties

• Compound Name: 17-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne
• PubChem CID: 144863377
• Molecular Formula: C34H38O3
• Molecular Weight: 494.68 g/mol
• Exact Mass: 494.28
• IUPAC Name: 17-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne
• SMILES: C#CC.Cc1cccc(Oc2ccc(C3CC4(C)C(O)CCC4C4CCC5=CC(=O)CCC5=C34)cc2)c1
• InChI: InChI=1S/C31H34O3.C3H4/c1-19-4-3-5-24(16-19)34-23-10-6-20(7-11-23)27-18-31(2)28(14-15-29(31)33)26-12-8-21-17-22(32)9-13-25(21)30(26)27;1-3-2/h3-7,10-11,16-17,26-29,33H,8-9,12-15,18H2,1-2H3;1H,2H3
• InChIKey: UJHQZSTUXNHATN-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.68
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 17-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne (CID 144863377) is 17-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne.

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

The canonical SMILES for 17-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne is C#CC.Cc1cccc(Oc2ccc(C3CC4(C)C(O)CCC4C4CCC5=CC(=O)CCC5=C34)cc2)c1.

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

The InChIKey is UJHQZSTUXNHATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O3.C3H4/c1-19-4-3-5-24(16-19)34-23-10-6-20(7-11-23)27-18-31(2)28(14-15-29(31)33)26-12-8-21-17-22(32)9-13-25(21)30(26)27;1-3-2/h3-7,10-11,16-17,26-29,33H,8-9,12-15,18H2,1-2H3;1H,2H3.

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

17-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne has a molecular weight of 494.68 g/mol, XLogP of 7.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne is sourced from PubChem (CID 144863377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).