10,13-dimethyl-17-[2-methyl-2-(methylaminosulfanylmethylsulfanyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol

C25H45NOS2 — CID 145089923

About 10,13-dimethyl-17-[2-methyl-2-(methylaminosulfanylmethylsulfanyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol

10,13-dimethyl-17-[2-methyl-2-(methylaminosulfanylmethylsulfanyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol (PubChem CID 145089923) has the molecular formula C25H45NOS2 and a molecular weight of 439.78 g/mol. Its IUPAC name is 10,13-dimethyl-17-[2-methyl-2-(methylaminosulfanylmethylsulfanyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol.

Molecular Properties

• Compound Name: 10,13-dimethyl-17-[2-methyl-2-(methylaminosulfanylmethylsulfanyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol
• PubChem CID: 145089923
• Molecular Formula: C25H45NOS2
• Molecular Weight: 439.78 g/mol
• Exact Mass: 439.29
• IUPAC Name: 10,13-dimethyl-17-[2-methyl-2-(methylaminosulfanylmethylsulfanyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol
• SMILES: CNSCSC(C)(C)CC1CCC2C3CCC4CCCCC4(C)C3CC(O)C12C
• InChI: InChI=1S/C25H45NOS2/c1-23(2,28-16-29-26-5)15-18-10-12-20-19-11-9-17-8-6-7-13-24(17,3)21(19)14-22(27)25(18,20)4/h17-22,26-27H,6-16H2,1-5H3
• InChIKey: NMUVRTXAGYFXFD-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.78
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-[2-methyl-2-(methylaminosulfanylmethylsulfanyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol?

The IUPAC name of 10,13-dimethyl-17-[2-methyl-2-(methylaminosulfanylmethylsulfanyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol (CID 145089923) is 10,13-dimethyl-17-[2-methyl-2-(methylaminosulfanylmethylsulfanyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol.

What is the SMILES notation for 10,13-dimethyl-17-[2-methyl-2-(methylaminosulfanylmethylsulfanyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol?

The canonical SMILES for 10,13-dimethyl-17-[2-methyl-2-(methylaminosulfanylmethylsulfanyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol is CNSCSC(C)(C)CC1CCC2C3CCC4CCCCC4(C)C3CC(O)C12C.

What is the InChIKey of 10,13-dimethyl-17-[2-methyl-2-(methylaminosulfanylmethylsulfanyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol?

The InChIKey is NMUVRTXAGYFXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NOS2/c1-23(2,28-16-29-26-5)15-18-10-12-20-19-11-9-17-8-6-7-13-24(17,3)21(19)14-22(27)25(18,20)4/h17-22,26-27H,6-16H2,1-5H3.

What are the key properties of 10,13-dimethyl-17-[2-methyl-2-(methylaminosulfanylmethylsulfanyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol?

10,13-dimethyl-17-[2-methyl-2-(methylaminosulfanylmethylsulfanyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol has a molecular weight of 439.78 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-17-[2-methyl-2-(methylaminosulfanylmethylsulfanyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol is sourced from PubChem (CID 145089923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).