2-[[(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-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]pentanoyl]amino]ethanesulfonic acid

C26H45NO8S — CID 90464509

About 2-[[(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-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]pentanoyl]amino]ethanesulfonic acid

2-[[(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-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]pentanoyl]amino]ethanesulfonic acid (PubChem CID 90464509) has the molecular formula C26H45NO8S and a molecular weight of 531.71 g/mol. Its IUPAC name is 2-[[(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-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]pentanoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-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]pentanoyl]amino]ethanesulfonic acid
• PubChem CID: 90464509
• Molecular Formula: C26H45NO8S
• Molecular Weight: 531.71 g/mol
• Exact Mass: 531.29
• IUPAC Name: 2-[[(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-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]pentanoyl]amino]ethanesulfonic acid
• SMILES: C[C@H](C[C@@H](O)C(=O)NCCS(=O)(=O)O)[C@H]1C[C@H](O)[C@H]2[C@H]3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
• InChI: InChI=1S/C26H45NO8S/c1-14(10-21(31)24(32)27-8-9-36(33,34)35)18-13-20(30)23-22-17(5-7-26(18,23)3)25(2)6-4-16(28)11-15(25)12-19(22)29/h14-23,28-31H,4-13H2,1-3H3,(H,27,32)(H,33,34,35)/t14-,15+,16-,17?,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
• InChIKey: XIEUVWIWDLKEBC-GDEZPRIJSA-N
• XLogP: 1.34
• TPSA: 164.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.71
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-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]pentanoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-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]pentanoyl]amino]ethanesulfonic acid (CID 90464509) is 2-[[(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-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]pentanoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-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]pentanoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-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]pentanoyl]amino]ethanesulfonic acid is C[C@H](C[C@@H](O)C(=O)NCCS(=O)(=O)O)[C@H]1C[C@H](O)[C@H]2[C@H]3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O.

What is the InChIKey of 2-[[(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-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]pentanoyl]amino]ethanesulfonic acid?

The InChIKey is XIEUVWIWDLKEBC-GDEZPRIJSA-N. The full InChI is InChI=1S/C26H45NO8S/c1-14(10-21(31)24(32)27-8-9-36(33,34)35)18-13-20(30)23-22-17(5-7-26(18,23)3)25(2)6-4-16(28)11-15(25)12-19(22)29/h14-23,28-31H,4-13H2,1-3H3,(H,27,32)(H,33,34,35)/t14-,15+,16-,17?,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1.

What are the key properties of 2-[[(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-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]pentanoyl]amino]ethanesulfonic acid?

2-[[(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-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]pentanoyl]amino]ethanesulfonic acid has a molecular weight of 531.71 g/mol, XLogP of 1.34, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-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]pentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 90464509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).