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

C31H40N2O6S — CID 123713145

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

(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 5-[methyl-(4-sulfamoylbenzoyl)amino]pentanoate (PubChem CID 123713145) has the molecular formula C31H40N2O6S and a molecular weight of 568.74 g/mol. Its IUPAC name is (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 5-[methyl-(4-sulfamoylbenzoyl)amino]pentanoate.

Molecular Properties

• Compound Name: (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 5-[methyl-(4-sulfamoylbenzoyl)amino]pentanoate
• PubChem CID: 123713145
• Molecular Formula: C31H40N2O6S
• Molecular Weight: 568.74 g/mol
• Exact Mass: 568.26
• IUPAC Name: (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 5-[methyl-(4-sulfamoylbenzoyl)amino]pentanoate
• SMILES: CN(CCCCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C)C(=O)c1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C31H40N2O6S/c1-31-17-16-25-24-13-9-22(34)19-21(24)8-12-26(25)27(31)14-15-28(31)39-29(35)5-3-4-18-33(2)30(36)20-6-10-23(11-7-20)40(32,37)38/h6-7,9-11,13,19,25-28,34H,3-5,8,12,14-18H2,1-2H3,(H2,32,37,38)
• InChIKey: MHVSNSPZBZLENG-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 127.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
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 (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 5-[methyl-(4-sulfamoylbenzoyl)amino]pentanoate?

The IUPAC name of (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 5-[methyl-(4-sulfamoylbenzoyl)amino]pentanoate (CID 123713145) is (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 5-[methyl-(4-sulfamoylbenzoyl)amino]pentanoate.

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

The canonical SMILES for (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 5-[methyl-(4-sulfamoylbenzoyl)amino]pentanoate is CN(CCCCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C)C(=O)c1ccc(S(N)(=O)=O)cc1.

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

The InChIKey is MHVSNSPZBZLENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O6S/c1-31-17-16-25-24-13-9-22(34)19-21(24)8-12-26(25)27(31)14-15-28(31)39-29(35)5-3-4-18-33(2)30(36)20-6-10-23(11-7-20)40(32,37)38/h6-7,9-11,13,19,25-28,34H,3-5,8,12,14-18H2,1-2H3,(H2,32,37,38).

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

(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 5-[methyl-(4-sulfamoylbenzoyl)amino]pentanoate has a molecular weight of 568.74 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 5-[methyl-(4-sulfamoylbenzoyl)amino]pentanoate is sourced from PubChem (CID 123713145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).