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

C34H56OS — CID 3945797

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

S-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] cyclohexanecarbothioate (PubChem CID 3945797) has the molecular formula C34H56OS and a molecular weight of 512.89 g/mol. Its IUPAC name is S-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] cyclohexanecarbothioate.

Molecular Properties

• Compound Name: S-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] cyclohexanecarbothioate
• PubChem CID: 3945797
• Molecular Formula: C34H56OS
• Molecular Weight: 512.89 g/mol
• Exact Mass: 512.41
• IUPAC Name: S-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] cyclohexanecarbothioate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(SC(=O)C5CCCCC5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C34H56OS/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h14,23-25,27-31H,6-13,15-22H2,1-5H3
• InChIKey: JKUPOCUMJTXCDM-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 17.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.89
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] cyclohexanecarbothioate?

The IUPAC name of S-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] cyclohexanecarbothioate (CID 3945797) is S-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] cyclohexanecarbothioate.

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

The canonical SMILES for S-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] cyclohexanecarbothioate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(SC(=O)C5CCCCC5)CCC4(C)C3CCC12C.

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

The InChIKey is JKUPOCUMJTXCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56OS/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h14,23-25,27-31H,6-13,15-22H2,1-5H3.

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

S-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] cyclohexanecarbothioate has a molecular weight of 512.89 g/mol, XLogP of 10.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for S-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] cyclohexanecarbothioate is sourced from PubChem (CID 3945797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).