10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C28H44O — CID 163014763

About 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 163014763) has the molecular formula C28H44O and a molecular weight of 396.66 g/mol. Its IUPAC name is 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 163014763
• Molecular Formula: C28H44O
• Molecular Weight: 396.66 g/mol
• Exact Mass: 396.34
• IUPAC Name: 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: C=C(CCC(C)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C)C(C)C
• InChI: InChI=1S/C28H44O/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/h9,18,20,23-26H,3,7-8,10-17H2,1-2,4-6H3
• InChIKey: VZCFBGNRAIJPLH-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.66
LogP ≤ 5	7.76
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 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 163014763) is 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C=C(CCC(C)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C)C(C)C.

What is the InChIKey of 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is VZCFBGNRAIJPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O/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/h9,18,20,23-26H,3,7-8,10-17H2,1-2,4-6H3.

What are the key properties of 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 396.66 g/mol, XLogP of 7.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 163014763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).