4-[4-[(6S)-6-ethyl-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]sulfanylbenzoic acid

C32H47NO3S — CID 145177433

About 4-[4-[(6S)-6-ethyl-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]sulfanylbenzoic acid

4-[4-[(6S)-6-ethyl-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]sulfanylbenzoic acid (PubChem CID 145177433) has the molecular formula C32H47NO3S and a molecular weight of 525.80 g/mol. Its IUPAC name is 4-[4-[(6S)-6-ethyl-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]sulfanylbenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[(6S)-6-ethyl-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]sulfanylbenzoic acid
• PubChem CID: 145177433
• Molecular Formula: C32H47NO3S
• Molecular Weight: 525.80 g/mol
• Exact Mass: 525.33
• IUPAC Name: 4-[4-[(6S)-6-ethyl-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]sulfanylbenzoic acid
• SMILES: CC[C@H]1CC2C3CCC(CCCC(=O)NSc4ccc(C(=O)O)cc4)C3(C)CCC2C2(C)CCCCC12
• InChI: InChI=1S/C32H47NO3S/c1-4-21-20-25-27-16-13-23(31(27,2)19-17-28(25)32(3)18-6-5-9-26(21)32)8-7-10-29(34)33-37-24-14-11-22(12-15-24)30(35)36/h11-12,14-15,21,23,25-28H,4-10,13,16-20H2,1-3H3,(H,33,34)(H,35,36)/t21-,23?,25?,26?,27?,28?,31?,32?/m0/s1
• InChIKey: JBDWNSBJCXQDIP-YJQPHQETSA-N
• XLogP: 8.36
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.80
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6S)-6-ethyl-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]sulfanylbenzoic acid?

The IUPAC name of 4-[4-[(6S)-6-ethyl-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]sulfanylbenzoic acid (CID 145177433) is 4-[4-[(6S)-6-ethyl-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]sulfanylbenzoic acid.

What is the SMILES notation for 4-[4-[(6S)-6-ethyl-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]sulfanylbenzoic acid?

The canonical SMILES for 4-[4-[(6S)-6-ethyl-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]sulfanylbenzoic acid is CC[C@H]1CC2C3CCC(CCCC(=O)NSc4ccc(C(=O)O)cc4)C3(C)CCC2C2(C)CCCCC12.

What is the InChIKey of 4-[4-[(6S)-6-ethyl-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]sulfanylbenzoic acid?

The InChIKey is JBDWNSBJCXQDIP-YJQPHQETSA-N. The full InChI is InChI=1S/C32H47NO3S/c1-4-21-20-25-27-16-13-23(31(27,2)19-17-28(25)32(3)18-6-5-9-26(21)32)8-7-10-29(34)33-37-24-14-11-22(12-15-24)30(35)36/h11-12,14-15,21,23,25-28H,4-10,13,16-20H2,1-3H3,(H,33,34)(H,35,36)/t21-,23?,25?,26?,27?,28?,31?,32?/m0/s1.

What are the key properties of 4-[4-[(6S)-6-ethyl-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]sulfanylbenzoic acid?

4-[4-[(6S)-6-ethyl-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]sulfanylbenzoic acid has a molecular weight of 525.80 g/mol, XLogP of 8.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(6S)-6-ethyl-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]sulfanylbenzoic acid is sourced from PubChem (CID 145177433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).