3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N-heptylpropanamide

C36H63NOS2 — CID 153362462

About 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N-heptylpropanamide

3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N-heptylpropanamide (PubChem CID 153362462) has the molecular formula C36H63NOS2 and a molecular weight of 590.04 g/mol. Its IUPAC name is 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N-heptylpropanamide.

Molecular Properties

• Compound Name: 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N-heptylpropanamide
• PubChem CID: 153362462
• Molecular Formula: C36H63NOS2
• Molecular Weight: 590.04 g/mol
• Exact Mass: 589.44
• IUPAC Name: 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N-heptylpropanamide
• SMILES: CCCCCCCNC(=O)CCSSC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1
• InChI: InChI=1S/C36H63NOS2/c1-6-7-8-9-12-24-37-34(38)21-25-39-40-30-19-22-36(5)29(26-30)15-17-31-32-18-16-28(14-11-10-13-27(2)3)35(32,4)23-20-33(31)36/h15,27-28,30-33H,6-14,16-26H2,1-5H3,(H,37,38)
• InChIKey: SCOPPCGDHDORET-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.04
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N-heptylpropanamide?

The IUPAC name of 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N-heptylpropanamide (CID 153362462) is 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N-heptylpropanamide.

What is the SMILES notation for 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N-heptylpropanamide?

The canonical SMILES for 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N-heptylpropanamide is CCCCCCCNC(=O)CCSSC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1.

What is the InChIKey of 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N-heptylpropanamide?

The InChIKey is SCOPPCGDHDORET-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63NOS2/c1-6-7-8-9-12-24-37-34(38)21-25-39-40-30-19-22-36(5)29(26-30)15-17-31-32-18-16-28(14-11-10-13-27(2)3)35(32,4)23-20-33(31)36/h15,27-28,30-33H,6-14,16-26H2,1-5H3,(H,37,38).

What are the key properties of 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N-heptylpropanamide?

3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N-heptylpropanamide has a molecular weight of 590.04 g/mol, XLogP of 11.01, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N-heptylpropanamide is sourced from PubChem (CID 153362462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).