10,13-dimethyl-17-(5-propan-2-ylhept-6-yn-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H48O — CID 23545490

About 10,13-dimethyl-17-(5-propan-2-ylhept-6-yn-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

10,13-dimethyl-17-(5-propan-2-ylhept-6-yn-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 23545490) has the molecular formula C29H48O and a molecular weight of 412.70 g/mol. Its IUPAC name is 10,13-dimethyl-17-(5-propan-2-ylhept-6-yn-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 10,13-dimethyl-17-(5-propan-2-ylhept-6-yn-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 23545490
• Molecular Formula: C29H48O
• Molecular Weight: 412.70 g/mol
• Exact Mass: 412.37
• IUPAC Name: 10,13-dimethyl-17-(5-propan-2-ylhept-6-yn-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C#CC(CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(C)C
• InChI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h1,19-27,30H,8-18H2,2-6H3
• InChIKey: HZAMPMORGDBERE-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.70
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-(5-propan-2-ylhept-6-yn-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 10,13-dimethyl-17-(5-propan-2-ylhept-6-yn-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 23545490) is 10,13-dimethyl-17-(5-propan-2-ylhept-6-yn-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 10,13-dimethyl-17-(5-propan-2-ylhept-6-yn-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 10,13-dimethyl-17-(5-propan-2-ylhept-6-yn-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C#CC(CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(C)C.

What is the InChIKey of 10,13-dimethyl-17-(5-propan-2-ylhept-6-yn-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is HZAMPMORGDBERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h1,19-27,30H,8-18H2,2-6H3.

What are the key properties of 10,13-dimethyl-17-(5-propan-2-ylhept-6-yn-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

10,13-dimethyl-17-(5-propan-2-ylhept-6-yn-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 412.70 g/mol, XLogP of 7.33, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-17-(5-propan-2-ylhept-6-yn-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 23545490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).