2-methyl-3-[4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]benzenesulfonic acid

C31H47NO7S — CID 73213507

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

2-methyl-3-[4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]benzenesulfonic acid (PubChem CID 73213507) has the molecular formula C31H47NO7S and a molecular weight of 577.78 g/mol. Its IUPAC name is 2-methyl-3-[4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-methyl-3-[4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]benzenesulfonic acid
• PubChem CID: 73213507
• Molecular Formula: C31H47NO7S
• Molecular Weight: 577.78 g/mol
• Exact Mass: 577.31
• IUPAC Name: 2-methyl-3-[4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]benzenesulfonic acid
• SMILES: Cc1c(NC(=O)CCC(C)[C@H]2CCC3C4C(O)CC5C[C@H](O)CC[C@]5(C)C4C[C@H](O)[C@@]32C)cccc1S(=O)(=O)O
• InChI: InChI=1S/C31H47NO7S/c1-17(8-11-28(36)32-24-6-5-7-26(18(24)2)40(37,38)39)21-9-10-22-29-23(16-27(35)31(21,22)4)30(3)13-12-20(33)14-19(30)15-25(29)34/h5-7,17,19-23,25,27,29,33-35H,8-16H2,1-4H3,(H,32,36)(H,37,38,39)/t17?,19?,20-,21-,22?,23?,25?,27+,29?,30+,31-/m1/s1
• InChIKey: OITIJBUSTOZNCK-WZXKAQNJSA-N
• XLogP: 4.56
• TPSA: 144.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.78
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methyl-3-[4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]benzenesulfonic acid (CID 73213507) is 2-methyl-3-[4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]benzenesulfonic acid.

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

The canonical SMILES for 2-methyl-3-[4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]benzenesulfonic acid is Cc1c(NC(=O)CCC(C)[C@H]2CCC3C4C(O)CC5C[C@H](O)CC[C@]5(C)C4C[C@H](O)[C@@]32C)cccc1S(=O)(=O)O.

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

The InChIKey is OITIJBUSTOZNCK-WZXKAQNJSA-N. The full InChI is InChI=1S/C31H47NO7S/c1-17(8-11-28(36)32-24-6-5-7-26(18(24)2)40(37,38)39)21-9-10-22-29-23(16-27(35)31(21,22)4)30(3)13-12-20(33)14-19(30)15-25(29)34/h5-7,17,19-23,25,27,29,33-35H,8-16H2,1-4H3,(H,32,36)(H,37,38,39)/t17?,19?,20-,21-,22?,23?,25?,27+,29?,30+,31-/m1/s1.

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

2-methyl-3-[4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]benzenesulfonic acid has a molecular weight of 577.78 g/mol, XLogP of 4.56, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]benzenesulfonic acid is sourced from PubChem (CID 73213507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).