2-[[(2R,4R)-4-[(3R,7R,10S,13R,17R)-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]-2-methylpentanoyl]amino]ethanesulfonic acid

C27H47NO6S — CID 25000620

About 2-[[(2R,4R)-4-[(3R,7R,10S,13R,17R)-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]-2-methylpentanoyl]amino]ethanesulfonic acid

2-[[(2R,4R)-4-[(3R,7R,10S,13R,17R)-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]-2-methylpentanoyl]amino]ethanesulfonic acid (PubChem CID 25000620) has the molecular formula C27H47NO6S and a molecular weight of 513.74 g/mol. Its IUPAC name is 2-[[(2R,4R)-4-[(3R,7R,10S,13R,17R)-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]-2-methylpentanoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(2R,4R)-4-[(3R,7R,10S,13R,17R)-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]-2-methylpentanoyl]amino]ethanesulfonic acid
• PubChem CID: 25000620
• Molecular Formula: C27H47NO6S
• Molecular Weight: 513.74 g/mol
• Exact Mass: 513.31
• IUPAC Name: 2-[[(2R,4R)-4-[(3R,7R,10S,13R,17R)-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]-2-methylpentanoyl]amino]ethanesulfonic acid
• SMILES: C[C@H](C[C@@H](C)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C)C(=O)NCCS(=O)(=O)O
• InChI: InChI=1S/C27H47NO6S/c1-16(13-17(2)25(31)28-11-12-35(32,33)34)20-5-6-21-24-22(8-10-27(20,21)4)26(3)9-7-19(29)14-18(26)15-23(24)30/h16-24,29-30H,5-15H2,1-4H3,(H,28,31)(H,32,33,34)/t16-,17-,18?,19-,20-,21?,22?,23?,24?,26+,27-/m1/s1
• InChIKey: BQLNYPHEUSQKOD-DYQJSJDWSA-N
• XLogP: 3.64
• TPSA: 123.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.74
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
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-[[(2R,4R)-4-[(3R,7R,10S,13R,17R)-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]-2-methylpentanoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[(2R,4R)-4-[(3R,7R,10S,13R,17R)-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]-2-methylpentanoyl]amino]ethanesulfonic acid (CID 25000620) is 2-[[(2R,4R)-4-[(3R,7R,10S,13R,17R)-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]-2-methylpentanoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[(2R,4R)-4-[(3R,7R,10S,13R,17R)-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]-2-methylpentanoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[(2R,4R)-4-[(3R,7R,10S,13R,17R)-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]-2-methylpentanoyl]amino]ethanesulfonic acid is C[C@H](C[C@@H](C)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C)C(=O)NCCS(=O)(=O)O.

What is the InChIKey of 2-[[(2R,4R)-4-[(3R,7R,10S,13R,17R)-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]-2-methylpentanoyl]amino]ethanesulfonic acid?

The InChIKey is BQLNYPHEUSQKOD-DYQJSJDWSA-N. The full InChI is InChI=1S/C27H47NO6S/c1-16(13-17(2)25(31)28-11-12-35(32,33)34)20-5-6-21-24-22(8-10-27(20,21)4)26(3)9-7-19(29)14-18(26)15-23(24)30/h16-24,29-30H,5-15H2,1-4H3,(H,28,31)(H,32,33,34)/t16-,17-,18?,19-,20-,21?,22?,23?,24?,26+,27-/m1/s1.

What are the key properties of 2-[[(2R,4R)-4-[(3R,7R,10S,13R,17R)-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]-2-methylpentanoyl]amino]ethanesulfonic acid?

2-[[(2R,4R)-4-[(3R,7R,10S,13R,17R)-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]-2-methylpentanoyl]amino]ethanesulfonic acid has a molecular weight of 513.74 g/mol, XLogP of 3.64, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4R)-4-[(3R,7R,10S,13R,17R)-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]-2-methylpentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 25000620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).