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

C28H40O — CID 163115584

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

17-(5,6-dimethylhepta-3,6-dien-2-yl)-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 163115584) has the molecular formula C28H40O and a molecular weight of 392.63 g/mol. Its IUPAC name is 17-(5,6-dimethylhepta-3,6-dien-2-yl)-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 17-(5,6-dimethylhepta-3,6-dien-2-yl)-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 163115584
• Molecular Formula: C28H40O
• Molecular Weight: 392.63 g/mol
• Exact Mass: 392.31
• IUPAC Name: 17-(5,6-dimethylhepta-3,6-dien-2-yl)-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C=C(C)C(C)C=CC(C)C1CCC2C3=CCC4=CC(=O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,17,19-20,24-26H,1,9,11-16H2,2-6H3
• InChIKey: XYJDJPIPXFRIGW-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.63
LogP ≤ 5	7.46
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-(5,6-dimethylhepta-3,6-dien-2-yl)-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of 17-(5,6-dimethylhepta-3,6-dien-2-yl)-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 163115584) is 17-(5,6-dimethylhepta-3,6-dien-2-yl)-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for 17-(5,6-dimethylhepta-3,6-dien-2-yl)-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C=C(C)C(C)C=CC(C)C1CCC2C3=CCC4=CC(=O)CCC4(C)C3CCC21C.

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

The InChIKey is XYJDJPIPXFRIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,17,19-20,24-26H,1,9,11-16H2,2-6H3.

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

17-(5,6-dimethylhepta-3,6-dien-2-yl)-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 392.63 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(5,6-dimethylhepta-3,6-dien-2-yl)-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 163115584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).