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

C29H50O — CID 71439999

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

17-(4,6-dimethylhept-3-en-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 71439999) has the molecular formula C29H50O and a molecular weight of 414.72 g/mol. Its IUPAC name is 17-(4,6-dimethylhept-3-en-2-yl)-4,10,13-trimethyl-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: 17-(4,6-dimethylhept-3-en-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 71439999
• Molecular Formula: C29H50O
• Molecular Weight: 414.72 g/mol
• Exact Mass: 414.39
• IUPAC Name: 17-(4,6-dimethylhept-3-en-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(=CC(C)C1CCC2C3CCC4C(C)C(O)CCC4(C)C3CCC12C)CC(C)C
• InChI: InChI=1S/C29H50O/c1-18(2)16-19(3)17-20(4)23-10-11-25-22-8-9-24-21(5)27(30)13-15-29(24,7)26(22)12-14-28(23,25)6/h17-18,20-27,30H,8-16H2,1-7H3
• InChIKey: JVYPHKPYYNCGNZ-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.72
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(4,6-dimethylhept-3-en-2-yl)-4,10,13-trimethyl-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 17-(4,6-dimethylhept-3-en-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 71439999) is 17-(4,6-dimethylhept-3-en-2-yl)-4,10,13-trimethyl-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 17-(4,6-dimethylhept-3-en-2-yl)-4,10,13-trimethyl-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 17-(4,6-dimethylhept-3-en-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(=CC(C)C1CCC2C3CCC4C(C)C(O)CCC4(C)C3CCC12C)CC(C)C.

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

The InChIKey is JVYPHKPYYNCGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O/c1-18(2)16-19(3)17-20(4)23-10-11-25-22-8-9-24-21(5)27(30)13-15-29(24,7)26(22)12-14-28(23,25)6/h17-18,20-27,30H,8-16H2,1-7H3.

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

17-(4,6-dimethylhept-3-en-2-yl)-4,10,13-trimethyl-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 414.72 g/mol, XLogP of 7.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4,6-dimethylhept-3-en-2-yl)-4,10,13-trimethyl-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 71439999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).