2-[[(4R)-4-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-3-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-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

C52H88N2O10S2 — CID 121245682

About 2-[[(4R)-4-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-3-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-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-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-3-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-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 121245682) has the molecular formula C52H88N2O10S2 and a molecular weight of 965.41 g/mol. Its IUPAC name is 2-[[(4R)-4-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-3-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-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-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-3-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-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: 121245682
• Molecular Formula: C52H88N2O10S2
• Molecular Weight: 965.41 g/mol
• Exact Mass: 964.59
• IUPAC Name: 2-[[(4R)-4-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-3-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-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)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2C3C(O)CC4CC(C5CC[C@@]6(C)C(CC(O)C7[C@H]8CC[C@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]8(C)CC[C@H]76)C5)CC[C@]4(C)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C52H88N2O10S2/c1-31(7-13-45(57)53-23-25-65(59,60)61)37-9-11-39-47-41(17-21-51(37,39)5)49(3)19-15-33(27-35(49)29-43(47)55)34-16-20-50(4)36(28-34)30-44(56)48-40-12-10-38(52(40,6)22-18-42(48)50)32(2)8-14-46(58)54-24-26-66(62,63)64/h31-44,47-48,55-56H,7-30H2,1-6H3,(H,53,57)(H,54,58)(H,59,60,61)(H,62,63,64)/t31-,32-,33?,34?,35?,36?,37-,38-,39-,40-,41-,42-,43?,44?,47?,48?,49+,50+,51-,52-/m1/s1
• InChIKey: YOBXXVHNBJWVFI-RALKZQSOSA-N
• XLogP: 8.32
• TPSA: 207.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.41
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	6
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-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-3-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-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-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-3-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-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 121245682) is 2-[[(4R)-4-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-3-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-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-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-3-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-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-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-3-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-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)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2C3C(O)CC4CC(C5CC[C@@]6(C)C(CC(O)C7[C@H]8CC[C@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]8(C)CC[C@H]76)C5)CC[C@]4(C)[C@@H]3CC[C@@]21C.

What is the InChIKey of 2-[[(4R)-4-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-3-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-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 YOBXXVHNBJWVFI-RALKZQSOSA-N. The full InChI is InChI=1S/C52H88N2O10S2/c1-31(7-13-45(57)53-23-25-65(59,60)61)37-9-11-39-47-41(17-21-51(37,39)5)49(3)19-15-33(27-35(49)29-43(47)55)34-16-20-50(4)36(28-34)30-44(56)48-40-12-10-38(52(40,6)22-18-42(48)50)32(2)8-14-46(58)54-24-26-66(62,63)64/h31-44,47-48,55-56H,7-30H2,1-6H3,(H,53,57)(H,54,58)(H,59,60,61)(H,62,63,64)/t31-,32-,33?,34?,35?,36?,37-,38-,39-,40-,41-,42-,43?,44?,47?,48?,49+,50+,51-,52-/m1/s1.

What are the key properties of 2-[[(4R)-4-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-3-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-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-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-3-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-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 965.41 g/mol, XLogP of 8.32, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-4-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-3-[(7S,9R,10S,13R,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-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 121245682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).