2-[[(4R)-4-[(3S,7S,9R,10S,13R,14R,17R)-3-[(4R)-4-[(3S,7S,9R,10S,13R,14R,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]pentanoyl]oxy-7-hydroxy-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

C50H83NO9S — CID 130433276

About 2-[[(4R)-4-[(3S,7S,9R,10S,13R,14R,17R)-3-[(4R)-4-[(3S,7S,9R,10S,13R,14R,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]pentanoyl]oxy-7-hydroxy-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-[[(4R)-4-[(3S,7S,9R,10S,13R,14R,17R)-3-[(4R)-4-[(3S,7S,9R,10S,13R,14R,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]pentanoyl]oxy-7-hydroxy-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 130433276) has the molecular formula C50H83NO9S and a molecular weight of 874.28 g/mol. Its IUPAC name is 2-[[(4R)-4-[(3S,7S,9R,10S,13R,14R,17R)-3-[(4R)-4-[(3S,7S,9R,10S,13R,14R,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]pentanoyl]oxy-7-hydroxy-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-[[(4R)-4-[(3S,7S,9R,10S,13R,14R,17R)-3-[(4R)-4-[(3S,7S,9R,10S,13R,14R,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]pentanoyl]oxy-7-hydroxy-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: 130433276
• Molecular Formula: C50H83NO9S
• Molecular Weight: 874.28 g/mol
• Exact Mass: 873.58
• IUPAC Name: 2-[[(4R)-4-[(3S,7S,9R,10S,13R,14R,17R)-3-[(4R)-4-[(3S,7S,9R,10S,13R,14R,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]pentanoyl]oxy-7-hydroxy-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](CCC(=O)O[C@H]1CC[C@@]2(C)C(CC(O)C3[C@H]4CC[C@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]4(C)CC[C@H]32)C1)[C@H]1CC[C@@H]2C3C(O)CC4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C50H83NO9S/c1-29(7-13-43(55)51-23-24-61(57,58)59)35-9-11-38-46-40(18-22-49(35,38)5)48(4)20-16-34(26-32(48)28-42(46)54)60-44(56)14-8-30(2)36-10-12-37-45-39(17-21-50(36,37)6)47(3)19-15-33(52)25-31(47)27-41(45)53/h29-42,45-46,52-54H,7-28H2,1-6H3,(H,51,55)(H,57,58,59)/t29-,30-,31?,32?,33+,34+,35-,36-,37-,38-,39-,40-,41?,42?,45?,46?,47+,48+,49-,50-/m1/s1
• InChIKey: OMOQUAVLSFNQGI-TXRLBKRFSA-N
• XLogP: 8.36
• TPSA: 170.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.28
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-[(3S,7S,9R,10S,13R,14R,17R)-3-[(4R)-4-[(3S,7S,9R,10S,13R,14R,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]pentanoyl]oxy-7-hydroxy-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-[[(4R)-4-[(3S,7S,9R,10S,13R,14R,17R)-3-[(4R)-4-[(3S,7S,9R,10S,13R,14R,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]pentanoyl]oxy-7-hydroxy-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 130433276) is 2-[[(4R)-4-[(3S,7S,9R,10S,13R,14R,17R)-3-[(4R)-4-[(3S,7S,9R,10S,13R,14R,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]pentanoyl]oxy-7-hydroxy-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-[[(4R)-4-[(3S,7S,9R,10S,13R,14R,17R)-3-[(4R)-4-[(3S,7S,9R,10S,13R,14R,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]pentanoyl]oxy-7-hydroxy-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-[[(4R)-4-[(3S,7S,9R,10S,13R,14R,17R)-3-[(4R)-4-[(3S,7S,9R,10S,13R,14R,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]pentanoyl]oxy-7-hydroxy-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](CCC(=O)O[C@H]1CC[C@@]2(C)C(CC(O)C3[C@H]4CC[C@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]4(C)CC[C@H]32)C1)[C@H]1CC[C@@H]2C3C(O)CC4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C.

What is the InChIKey of 2-[[(4R)-4-[(3S,7S,9R,10S,13R,14R,17R)-3-[(4R)-4-[(3S,7S,9R,10S,13R,14R,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]pentanoyl]oxy-7-hydroxy-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 OMOQUAVLSFNQGI-TXRLBKRFSA-N. The full InChI is InChI=1S/C50H83NO9S/c1-29(7-13-43(55)51-23-24-61(57,58)59)35-9-11-38-46-40(18-22-49(35,38)5)48(4)20-16-34(26-32(48)28-42(46)54)60-44(56)14-8-30(2)36-10-12-37-45-39(17-21-50(36,37)6)47(3)19-15-33(52)25-31(47)27-41(45)53/h29-42,45-46,52-54H,7-28H2,1-6H3,(H,51,55)(H,57,58,59)/t29-,30-,31?,32?,33+,34+,35-,36-,37-,38-,39-,40-,41?,42?,45?,46?,47+,48+,49-,50-/m1/s1.

What are the key properties of 2-[[(4R)-4-[(3S,7S,9R,10S,13R,14R,17R)-3-[(4R)-4-[(3S,7S,9R,10S,13R,14R,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]pentanoyl]oxy-7-hydroxy-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-[[(4R)-4-[(3S,7S,9R,10S,13R,14R,17R)-3-[(4R)-4-[(3S,7S,9R,10S,13R,14R,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]pentanoyl]oxy-7-hydroxy-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 874.28 g/mol, XLogP of 8.36, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-4-[(3S,7S,9R,10S,13R,14R,17R)-3-[(4R)-4-[(3S,7S,9R,10S,13R,14R,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]pentanoyl]oxy-7-hydroxy-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 130433276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).