3,10,13-trimethyl-17-(5-methylhept-6-yn-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C28H46O — CID 123740678

About 3,10,13-trimethyl-17-(5-methylhept-6-yn-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

3,10,13-trimethyl-17-(5-methylhept-6-yn-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 123740678) has the molecular formula C28H46O and a molecular weight of 398.68 g/mol. Its IUPAC name is 3,10,13-trimethyl-17-(5-methylhept-6-yn-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 3,10,13-trimethyl-17-(5-methylhept-6-yn-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 123740678
• Molecular Formula: C28H46O
• Molecular Weight: 398.68 g/mol
• Exact Mass: 398.35
• IUPAC Name: 3,10,13-trimethyl-17-(5-methylhept-6-yn-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C#CC(C)CCC(C)C1CCC2C3CCC4CC(C)(O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C28H46O/c1-7-19(2)8-9-20(3)23-12-13-24-22-11-10-21-18-26(4,29)16-17-27(21,5)25(22)14-15-28(23,24)6/h1,19-25,29H,8-18H2,2-6H3
• InChIKey: LEWMRWUYSYNZHL-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.68
LogP ≤ 5	7.08
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 3,10,13-trimethyl-17-(5-methylhept-6-yn-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of 3,10,13-trimethyl-17-(5-methylhept-6-yn-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 123740678) is 3,10,13-trimethyl-17-(5-methylhept-6-yn-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 3,10,13-trimethyl-17-(5-methylhept-6-yn-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

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

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

The InChIKey is LEWMRWUYSYNZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O/c1-7-19(2)8-9-20(3)23-12-13-24-22-11-10-21-18-26(4,29)16-17-27(21,5)25(22)14-15-28(23,24)6/h1,19-25,29H,8-18H2,2-6H3.

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

3,10,13-trimethyl-17-(5-methylhept-6-yn-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 398.68 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,10,13-trimethyl-17-(5-methylhept-6-yn-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 123740678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).