2-[4-(1,3,12-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]ethanesulfonic acid

C26H45NO7S — CID 171158748

About 2-[4-(1,3,12-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]ethanesulfonic acid

2-[4-(1,3,12-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]ethanesulfonic acid (PubChem CID 171158748) has the molecular formula C26H45NO7S and a molecular weight of 515.71 g/mol. Its IUPAC name is 2-[4-(1,3,12-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]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-(1,3,12-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]ethanesulfonic acid
• PubChem CID: 171158748
• Molecular Formula: C26H45NO7S
• Molecular Weight: 515.71 g/mol
• Exact Mass: 515.29
• IUPAC Name: 2-[4-(1,3,12-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]ethanesulfonic acid
• SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CC(O)C4(C)C3CC(O)C12C
• InChI: InChI=1S/C26H45NO7S/c1-15(4-9-24(31)27-10-11-35(32,33)34)19-7-8-20-18-6-5-16-12-17(28)13-22(29)25(16,2)21(18)14-23(30)26(19,20)3/h15-23,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)
• InChIKey: LWWXZERZYXMXET-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 144.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.71
LogP ≤ 5	2.37
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-(1,3,12-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]ethanesulfonic acid?

The IUPAC name of 2-[4-(1,3,12-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]ethanesulfonic acid (CID 171158748) is 2-[4-(1,3,12-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]ethanesulfonic acid.

What is the SMILES notation for 2-[4-(1,3,12-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]ethanesulfonic acid?

The canonical SMILES for 2-[4-(1,3,12-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]ethanesulfonic acid is CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CC(O)C4(C)C3CC(O)C12C.

What is the InChIKey of 2-[4-(1,3,12-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]ethanesulfonic acid?

The InChIKey is LWWXZERZYXMXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO7S/c1-15(4-9-24(31)27-10-11-35(32,33)34)19-7-8-20-18-6-5-16-12-17(28)13-22(29)25(16,2)21(18)14-23(30)26(19,20)3/h15-23,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34).

What are the key properties of 2-[4-(1,3,12-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]ethanesulfonic acid?

2-[4-(1,3,12-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]ethanesulfonic acid has a molecular weight of 515.71 g/mol, XLogP of 2.37, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3,12-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]ethanesulfonic acid is sourced from PubChem (CID 171158748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).