2-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

C31H48O2 — CID 162863737

About 2-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

2-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 162863737) has the molecular formula C31H48O2 and a molecular weight of 452.72 g/mol. Its IUPAC name is 2-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 2-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 162863737
• Molecular Formula: C31H48O2
• Molecular Weight: 452.72 g/mol
• Exact Mass: 452.37
• IUPAC Name: 2-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
• SMILES: C=C(CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)C=C(O)C(=O)C(C)(C)C1CC3)C(C)C
• InChI: InChI=1S/C31H48O2/c1-19(2)20(3)10-11-21(4)22-14-16-31(9)24-12-13-26-28(5,6)27(33)25(32)18-29(26,7)23(24)15-17-30(22,31)8/h18-19,21-22,26,32H,3,10-17H2,1-2,4-9H3
• InChIKey: HCQNHBTVIFBLMZ-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.72
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of 2-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 162863737) is 2-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 2-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for 2-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is C=C(CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)C=C(O)C(=O)C(C)(C)C1CC3)C(C)C.

What is the InChIKey of 2-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is HCQNHBTVIFBLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O2/c1-19(2)20(3)10-11-21(4)22-14-16-31(9)24-12-13-26-28(5,6)27(33)25(32)18-29(26,7)23(24)15-17-30(22,31)8/h18-19,21-22,26,32H,3,10-17H2,1-2,4-9H3.

What are the key properties of 2-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?

2-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 452.72 g/mol, XLogP of 8.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162863737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).