2-[[1-hydroxy-4-(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)pentyl]amino]ethanesulfonic acid

C26H47NO7S — CID 144772191

About 2-[[1-hydroxy-4-(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)pentyl]amino]ethanesulfonic acid

2-[[1-hydroxy-4-(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)pentyl]amino]ethanesulfonic acid (PubChem CID 144772191) has the molecular formula C26H47NO7S and a molecular weight of 517.73 g/mol. Its IUPAC name is 2-[[1-hydroxy-4-(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)pentyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[1-hydroxy-4-(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)pentyl]amino]ethanesulfonic acid
• PubChem CID: 144772191
• Molecular Formula: C26H47NO7S
• Molecular Weight: 517.73 g/mol
• Exact Mass: 517.31
• IUPAC Name: 2-[[1-hydroxy-4-(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)pentyl]amino]ethanesulfonic acid
• SMILES: CC(CCC(O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
• InChI: InChI=1S/C26H47NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-24,27-31H,4-14H2,1-3H3,(H,32,33,34)
• InChIKey: BRHPUTQXZRMWAE-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 147.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.73
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-hydroxy-4-(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)pentyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[1-hydroxy-4-(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)pentyl]amino]ethanesulfonic acid (CID 144772191) is 2-[[1-hydroxy-4-(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)pentyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[1-hydroxy-4-(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)pentyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[1-hydroxy-4-(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)pentyl]amino]ethanesulfonic acid is CC(CCC(O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C.

What is the InChIKey of 2-[[1-hydroxy-4-(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)pentyl]amino]ethanesulfonic acid?

The InChIKey is BRHPUTQXZRMWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-24,27-31H,4-14H2,1-3H3,(H,32,33,34).

What are the key properties of 2-[[1-hydroxy-4-(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)pentyl]amino]ethanesulfonic acid?

2-[[1-hydroxy-4-(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)pentyl]amino]ethanesulfonic acid has a molecular weight of 517.73 g/mol, XLogP of 2.16, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-hydroxy-4-(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)pentyl]amino]ethanesulfonic acid is sourced from PubChem (CID 144772191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).