2-[4-(6-ethyl-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]-3-methylbutane-1-sulfonic acid

C31H55NO7S — CID 172517449

About 2-[4-(6-ethyl-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]-3-methylbutane-1-sulfonic acid

2-[4-(6-ethyl-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]-3-methylbutane-1-sulfonic acid (PubChem CID 172517449) has the molecular formula C31H55NO7S and a molecular weight of 585.85 g/mol. Its IUPAC name is 2-[4-(6-ethyl-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]-3-methylbutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-(6-ethyl-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]-3-methylbutane-1-sulfonic acid
• PubChem CID: 172517449
• Molecular Formula: C31H55NO7S
• Molecular Weight: 585.85 g/mol
• Exact Mass: 585.37
• IUPAC Name: 2-[4-(6-ethyl-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]-3-methylbutane-1-sulfonic acid
• SMILES: CCC1C(O)C2C(CC(O)C3(C)C(C(C)CCC(=O)NC(CS(=O)(=O)O)C(C)C)CCC23)C2(C)CCC(O)CC12
• InChI: InChI=1S/C31H55NO7S/c1-7-20-23-14-19(33)12-13-30(23,5)24-15-26(34)31(6)21(9-10-22(31)28(24)29(20)36)18(4)8-11-27(35)32-25(17(2)3)16-40(37,38)39/h17-26,28-29,33-34,36H,7-16H2,1-6H3,(H,32,35)(H,37,38,39)
• InChIKey: PXDLQSOMMQWDNV-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 144.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.85
LogP ≤ 5	4.03
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-[4-(6-ethyl-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]-3-methylbutane-1-sulfonic acid?

The IUPAC name of 2-[4-(6-ethyl-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]-3-methylbutane-1-sulfonic acid (CID 172517449) is 2-[4-(6-ethyl-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]-3-methylbutane-1-sulfonic acid.

What is the SMILES notation for 2-[4-(6-ethyl-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]-3-methylbutane-1-sulfonic acid?

The canonical SMILES for 2-[4-(6-ethyl-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]-3-methylbutane-1-sulfonic acid is CCC1C(O)C2C(CC(O)C3(C)C(C(C)CCC(=O)NC(CS(=O)(=O)O)C(C)C)CCC23)C2(C)CCC(O)CC12.

What is the InChIKey of 2-[4-(6-ethyl-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]-3-methylbutane-1-sulfonic acid?

The InChIKey is PXDLQSOMMQWDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55NO7S/c1-7-20-23-14-19(33)12-13-30(23,5)24-15-26(34)31(6)21(9-10-22(31)28(24)29(20)36)18(4)8-11-27(35)32-25(17(2)3)16-40(37,38)39/h17-26,28-29,33-34,36H,7-16H2,1-6H3,(H,32,35)(H,37,38,39).

What are the key properties of 2-[4-(6-ethyl-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]-3-methylbutane-1-sulfonic acid?

2-[4-(6-ethyl-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]-3-methylbutane-1-sulfonic acid has a molecular weight of 585.85 g/mol, XLogP of 4.03, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-ethyl-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]-3-methylbutane-1-sulfonic acid is sourced from PubChem (CID 172517449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).