2-[benzyl-[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)pentanoyl]amino]ethanesulfonic acid

C35H55NO6S — CID 172517472

About 2-[benzyl-[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)pentanoyl]amino]ethanesulfonic acid

2-[benzyl-[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)pentanoyl]amino]ethanesulfonic acid (PubChem CID 172517472) has the molecular formula C35H55NO6S and a molecular weight of 617.89 g/mol. Its IUPAC name is 2-[benzyl-[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)pentanoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[benzyl-[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)pentanoyl]amino]ethanesulfonic acid
• PubChem CID: 172517472
• Molecular Formula: C35H55NO6S
• Molecular Weight: 617.89 g/mol
• Exact Mass: 617.38
• IUPAC Name: 2-[benzyl-[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)pentanoyl]amino]ethanesulfonic acid
• SMILES: CCC1C(O)C2C3CCC(C(C)CCC(=O)N(CCS(=O)(=O)O)Cc4ccccc4)C3(C)CCC2C2(C)CCC(O)CC12
• InChI: InChI=1S/C35H55NO6S/c1-5-26-30-21-25(37)15-17-35(30,4)29-16-18-34(3)27(12-13-28(34)32(29)33(26)39)23(2)11-14-31(38)36(19-20-43(40,41)42)22-24-9-7-6-8-10-24/h6-10,23,25-30,32-33,37,39H,5,11-22H2,1-4H3,(H,40,41,42)
• InChIKey: RBWXFDFSNNOHJA-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 115.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.89
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
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-[benzyl-[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)pentanoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[benzyl-[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)pentanoyl]amino]ethanesulfonic acid (CID 172517472) is 2-[benzyl-[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)pentanoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[benzyl-[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)pentanoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[benzyl-[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)pentanoyl]amino]ethanesulfonic acid is CCC1C(O)C2C3CCC(C(C)CCC(=O)N(CCS(=O)(=O)O)Cc4ccccc4)C3(C)CCC2C2(C)CCC(O)CC12.

What is the InChIKey of 2-[benzyl-[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)pentanoyl]amino]ethanesulfonic acid?

The InChIKey is RBWXFDFSNNOHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55NO6S/c1-5-26-30-21-25(37)15-17-35(30,4)29-16-18-34(3)27(12-13-28(34)32(29)33(26)39)23(2)11-14-31(38)36(19-20-43(40,41)42)22-24-9-7-6-8-10-24/h6-10,23,25-30,32-33,37,39H,5,11-22H2,1-4H3,(H,40,41,42).

What are the key properties of 2-[benzyl-[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)pentanoyl]amino]ethanesulfonic acid?

2-[benzyl-[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)pentanoyl]amino]ethanesulfonic acid has a molecular weight of 617.89 g/mol, XLogP of 5.95, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[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)pentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 172517472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).