[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 5-[(4-sulfamoylbenzoyl)amino]pentanoate

C30H38N2O6S — CID 130368819

About [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 5-[(4-sulfamoylbenzoyl)amino]pentanoate

[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 5-[(4-sulfamoylbenzoyl)amino]pentanoate (PubChem CID 130368819) has the molecular formula C30H38N2O6S and a molecular weight of 554.71 g/mol. Its IUPAC name is [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 5-[(4-sulfamoylbenzoyl)amino]pentanoate.

Molecular Properties

• Compound Name: [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 5-[(4-sulfamoylbenzoyl)amino]pentanoate
• PubChem CID: 130368819
• Molecular Formula: C30H38N2O6S
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.25
• IUPAC Name: [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 5-[(4-sulfamoylbenzoyl)amino]pentanoate
• SMILES: C[C@]12CCC3c4ccc(O)cc4CCC3C1CC[C@@H]2OC(=O)CCCCNC(=O)c1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C30H38N2O6S/c1-30-16-15-24-23-12-8-21(33)18-20(23)7-11-25(24)26(30)13-14-27(30)38-28(34)4-2-3-17-32-29(35)19-5-9-22(10-6-19)39(31,36)37/h5-6,8-10,12,18,24-27,33H,2-4,7,11,13-17H2,1H3,(H,32,35)(H2,31,36,37)/t24?,25?,26?,27-,30-/m0/s1
• InChIKey: FZJIPIAPYHSZPK-ILNBBPDDSA-N
• XLogP: 4.41
• TPSA: 135.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 5-[(4-sulfamoylbenzoyl)amino]pentanoate?

The IUPAC name of [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 5-[(4-sulfamoylbenzoyl)amino]pentanoate (CID 130368819) is [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 5-[(4-sulfamoylbenzoyl)amino]pentanoate.

What is the SMILES notation for [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 5-[(4-sulfamoylbenzoyl)amino]pentanoate?

The canonical SMILES for [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 5-[(4-sulfamoylbenzoyl)amino]pentanoate is C[C@]12CCC3c4ccc(O)cc4CCC3C1CC[C@@H]2OC(=O)CCCCNC(=O)c1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 5-[(4-sulfamoylbenzoyl)amino]pentanoate?

The InChIKey is FZJIPIAPYHSZPK-ILNBBPDDSA-N. The full InChI is InChI=1S/C30H38N2O6S/c1-30-16-15-24-23-12-8-21(33)18-20(23)7-11-25(24)26(30)13-14-27(30)38-28(34)4-2-3-17-32-29(35)19-5-9-22(10-6-19)39(31,36)37/h5-6,8-10,12,18,24-27,33H,2-4,7,11,13-17H2,1H3,(H,32,35)(H2,31,36,37)/t24?,25?,26?,27-,30-/m0/s1.

What are the key properties of [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 5-[(4-sulfamoylbenzoyl)amino]pentanoate?

[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 5-[(4-sulfamoylbenzoyl)amino]pentanoate has a molecular weight of 554.71 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 5-[(4-sulfamoylbenzoyl)amino]pentanoate is sourced from PubChem (CID 130368819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).