2-[4-(6-ethyl-3,7-dihydroxy-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]-2-methylpropane-1-sulfonic acid

C30H53NO6S — CID 172517882

About 2-[4-(6-ethyl-3,7-dihydroxy-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]-2-methylpropane-1-sulfonic acid

2-[4-(6-ethyl-3,7-dihydroxy-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]-2-methylpropane-1-sulfonic acid (PubChem CID 172517882) has the molecular formula C30H53NO6S and a molecular weight of 555.82 g/mol. Its IUPAC name is 2-[4-(6-ethyl-3,7-dihydroxy-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]-2-methylpropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-(6-ethyl-3,7-dihydroxy-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]-2-methylpropane-1-sulfonic acid
• PubChem CID: 172517882
• Molecular Formula: C30H53NO6S
• Molecular Weight: 555.82 g/mol
• Exact Mass: 555.36
• IUPAC Name: 2-[4-(6-ethyl-3,7-dihydroxy-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]-2-methylpropane-1-sulfonic acid
• SMILES: CCC1C(O)C2C3CCC(C(C)CCC(=O)NC(C)(C)CS(=O)(=O)O)C3(C)CCC2C2(C)CCC(O)CC12
• InChI: InChI=1S/C30H53NO6S/c1-7-20-24-16-19(32)12-14-30(24,6)23-13-15-29(5)21(9-10-22(29)26(23)27(20)34)18(2)8-11-25(33)31-28(3,4)17-38(35,36)37/h18-24,26-27,32,34H,7-17H2,1-6H3,(H,31,33)(H,35,36,37)
• InChIKey: UVFQZMJSQVWDHO-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 123.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.82
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-dihydroxy-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]-2-methylpropane-1-sulfonic acid?

The IUPAC name of 2-[4-(6-ethyl-3,7-dihydroxy-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]-2-methylpropane-1-sulfonic acid (CID 172517882) is 2-[4-(6-ethyl-3,7-dihydroxy-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]-2-methylpropane-1-sulfonic acid.

What is the SMILES notation for 2-[4-(6-ethyl-3,7-dihydroxy-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]-2-methylpropane-1-sulfonic acid?

The canonical SMILES for 2-[4-(6-ethyl-3,7-dihydroxy-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]-2-methylpropane-1-sulfonic acid is CCC1C(O)C2C3CCC(C(C)CCC(=O)NC(C)(C)CS(=O)(=O)O)C3(C)CCC2C2(C)CCC(O)CC12.

What is the InChIKey of 2-[4-(6-ethyl-3,7-dihydroxy-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]-2-methylpropane-1-sulfonic acid?

The InChIKey is UVFQZMJSQVWDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53NO6S/c1-7-20-24-16-19(32)12-14-30(24,6)23-13-15-29(5)21(9-10-22(29)26(23)27(20)34)18(2)8-11-25(33)31-28(3,4)17-38(35,36)37/h18-24,26-27,32,34H,7-17H2,1-6H3,(H,31,33)(H,35,36,37).

What are the key properties of 2-[4-(6-ethyl-3,7-dihydroxy-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]-2-methylpropane-1-sulfonic acid?

2-[4-(6-ethyl-3,7-dihydroxy-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]-2-methylpropane-1-sulfonic acid has a molecular weight of 555.82 g/mol, XLogP of 4.81, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-ethyl-3,7-dihydroxy-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]-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 172517882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).