2-[4-(3,6,7-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)pentylamino]ethanesulfonic acid

C26H47NO6S — CID 123762581

About 2-[4-(3,6,7-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)pentylamino]ethanesulfonic acid

2-[4-(3,6,7-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)pentylamino]ethanesulfonic acid (PubChem CID 123762581) has the molecular formula C26H47NO6S and a molecular weight of 501.73 g/mol. Its IUPAC name is 2-[4-(3,6,7-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)pentylamino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-(3,6,7-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)pentylamino]ethanesulfonic acid
• PubChem CID: 123762581
• Molecular Formula: C26H47NO6S
• Molecular Weight: 501.73 g/mol
• Exact Mass: 501.31
• IUPAC Name: 2-[4-(3,6,7-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)pentylamino]ethanesulfonic acid
• SMILES: CC(CCCNCCS(=O)(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C26H47NO6S/c1-16(5-4-12-27-13-14-34(31,32)33)18-6-7-19-22-20(9-11-25(18,19)2)26(3)10-8-17(28)15-21(26)23(29)24(22)30/h16-24,27-30H,4-15H2,1-3H3,(H,31,32,33)
• InChIKey: WHVACXRMFWSEDV-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 127.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.73
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,6,7-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)pentylamino]ethanesulfonic acid?

The IUPAC name of 2-[4-(3,6,7-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)pentylamino]ethanesulfonic acid (CID 123762581) is 2-[4-(3,6,7-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)pentylamino]ethanesulfonic acid.

What is the SMILES notation for 2-[4-(3,6,7-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)pentylamino]ethanesulfonic acid?

The canonical SMILES for 2-[4-(3,6,7-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)pentylamino]ethanesulfonic acid is CC(CCCNCCS(=O)(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C.

What is the InChIKey of 2-[4-(3,6,7-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)pentylamino]ethanesulfonic acid?

The InChIKey is WHVACXRMFWSEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO6S/c1-16(5-4-12-27-13-14-34(31,32)33)18-6-7-19-22-20(9-11-25(18,19)2)26(3)10-8-17(28)15-21(26)23(29)24(22)30/h16-24,27-30H,4-15H2,1-3H3,(H,31,32,33).

What are the key properties of 2-[4-(3,6,7-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)pentylamino]ethanesulfonic acid?

2-[4-(3,6,7-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)pentylamino]ethanesulfonic acid has a molecular weight of 501.73 g/mol, XLogP of 2.84, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,6,7-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)pentylamino]ethanesulfonic acid is sourced from PubChem (CID 123762581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).