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

C30H36O2 — CID 145342757

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

11-(3-cyclopropylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne (PubChem CID 145342757) has the molecular formula C30H36O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is 11-(3-cyclopropylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne.

Molecular Properties

• Compound Name: 11-(3-cyclopropylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne
• PubChem CID: 145342757
• Molecular Formula: C30H36O2
• Molecular Weight: 428.62 g/mol
• Exact Mass: 428.27
• IUPAC Name: 11-(3-cyclopropylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne
• SMILES: C#CC.CC12CC(c3cccc(C4CC4)c3)C3=C4CCC(=O)C=C4CCC3C1CCC2O
• InChI: InChI=1S/C27H32O2.C3H4/c1-27-15-23(18-4-2-3-17(13-18)16-5-6-16)26-21-10-8-20(28)14-19(21)7-9-22(26)24(27)11-12-25(27)29;1-3-2/h2-4,13-14,16,22-25,29H,5-12,15H2,1H3;1H,2H3
• InChIKey: DKNRJWOMFVYIMS-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.62
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 11-(3-cyclopropylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne (CID 145342757) is 11-(3-cyclopropylphenyl)-17-hydroxy-13-methyl-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 11-(3-cyclopropylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne?

The canonical SMILES for 11-(3-cyclopropylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne is C#CC.CC12CC(c3cccc(C4CC4)c3)C3=C4CCC(=O)C=C4CCC3C1CCC2O.

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

The InChIKey is DKNRJWOMFVYIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O2.C3H4/c1-27-15-23(18-4-2-3-17(13-18)16-5-6-16)26-21-10-8-20(28)14-19(21)7-9-22(26)24(27)11-12-25(27)29;1-3-2/h2-4,13-14,16,22-25,29H,5-12,15H2,1H3;1H,2H3.

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

11-(3-cyclopropylphenyl)-17-hydroxy-13-methyl-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 428.62 g/mol, XLogP of 6.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3-cyclopropylphenyl)-17-hydroxy-13-methyl-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 145342757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).