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

C31H45NO3S — CID 145177574

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

methyl 4-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]sulfanylbenzoate (PubChem CID 145177574) has the molecular formula C31H45NO3S and a molecular weight of 511.77 g/mol. Its IUPAC name is methyl 4-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]sulfanylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]sulfanylbenzoate
• PubChem CID: 145177574
• Molecular Formula: C31H45NO3S
• Molecular Weight: 511.77 g/mol
• Exact Mass: 511.31
• IUPAC Name: methyl 4-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]sulfanylbenzoate
• SMILES: COC(=O)c1ccc(SNC(=O)CCCC2CCC3C4CCC5CCCCC5(C)C4CCC23C)cc1
• InChI: InChI=1S/C31H45NO3S/c1-30-19-5-4-7-22(30)12-16-25-26-17-13-23(31(26,2)20-18-27(25)30)8-6-9-28(33)32-36-24-14-10-21(11-15-24)29(34)35-3/h10-11,14-15,22-23,25-27H,4-9,12-13,16-20H2,1-3H3,(H,32,33)
• InChIKey: SPSHYIHDGPHOFC-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.77
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]sulfanylbenzoate (CID 145177574) is methyl 4-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]sulfanylbenzoate.

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

The canonical SMILES for methyl 4-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]sulfanylbenzoate is COC(=O)c1ccc(SNC(=O)CCCC2CCC3C4CCC5CCCCC5(C)C4CCC23C)cc1.

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

The InChIKey is SPSHYIHDGPHOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO3S/c1-30-19-5-4-7-22(30)12-16-25-26-17-13-23(31(26,2)20-18-27(25)30)8-6-9-28(33)32-36-24-14-10-21(11-15-24)29(34)35-3/h10-11,14-15,22-23,25-27H,4-9,12-13,16-20H2,1-3H3,(H,32,33).

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

methyl 4-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]sulfanylbenzoate has a molecular weight of 511.77 g/mol, XLogP of 7.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]sulfanylbenzoate is sourced from PubChem (CID 145177574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).