17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C32H52O — CID 162854895

About 17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 162854895) has the molecular formula C32H52O and a molecular weight of 452.77 g/mol. Its IUPAC name is 17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 162854895
• Molecular Formula: C32H52O
• Molecular Weight: 452.77 g/mol
• Exact Mass: 452.40
• IUPAC Name: 17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C=C(CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C)C(C)(C)C
• InChI: InChI=1S/C32H52O/c1-21(11-12-22(2)28(3,4)5)23-15-19-32(10)25-13-14-26-29(6,7)27(33)17-18-30(26,8)24(25)16-20-31(23,32)9/h13,21,23-24,26H,2,11-12,14-20H2,1,3-10H3
• InChIKey: WXQDWPWLLDXDLM-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.77
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	0
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-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of 17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 162854895) is 17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for 17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C=C(CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C)C(C)(C)C.

What is the InChIKey of 17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is WXQDWPWLLDXDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O/c1-21(11-12-22(2)28(3,4)5)23-15-19-32(10)25-13-14-26-29(6,7)27(33)17-18-30(26,8)24(25)16-20-31(23,32)9/h13,21,23-24,26H,2,11-12,14-20H2,1,3-10H3.

What are the key properties of 17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 452.77 g/mol, XLogP of 9.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162854895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).