10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentan-3-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C32H56S — CID 164904926

About 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentan-3-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentan-3-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 164904926) has the molecular formula C32H56S and a molecular weight of 472.87 g/mol. Its IUPAC name is 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentan-3-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentan-3-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 164904926
• Molecular Formula: C32H56S
• Molecular Weight: 472.87 g/mol
• Exact Mass: 472.41
• IUPAC Name: 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentan-3-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CCC(CC)SC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1
• InChI: InChI=1S/C32H56S/c1-8-25(9-2)33-26-17-19-31(6)24(21-26)13-14-27-29-16-15-28(23(5)12-10-11-22(3)4)32(29,7)20-18-30(27)31/h13,22-23,25-30H,8-12,14-21H2,1-7H3
• InChIKey: VXIJVCPKSLTECG-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.87
LogP ≤ 5	10.32
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-methylheptan-2-yl)-3-pentan-3-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentan-3-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 164904926) is 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentan-3-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentan-3-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentan-3-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CCC(CC)SC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.

What is the InChIKey of 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentan-3-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is VXIJVCPKSLTECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56S/c1-8-25(9-2)33-26-17-19-31(6)24(21-26)13-14-27-29-16-15-28(23(5)12-10-11-22(3)4)32(29,7)20-18-30(27)31/h13,22-23,25-30H,8-12,14-21H2,1-7H3.

What are the key properties of 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentan-3-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentan-3-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 472.87 g/mol, XLogP of 10.32, 9 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-methylheptan-2-yl)-3-pentan-3-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 164904926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).