2-[[(4S)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-[7-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-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-7-yl]heptyl]-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

C59H102N2O10S2 — CID 170074102

About 2-[[(4S)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-[7-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-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-7-yl]heptyl]-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-[[(4S)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-[7-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-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-7-yl]heptyl]-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 170074102) has the molecular formula C59H102N2O10S2 and a molecular weight of 1063.60 g/mol. Its IUPAC name is 2-[[(4S)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-[7-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-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-7-yl]heptyl]-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-[[(4S)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-[7-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-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-7-yl]heptyl]-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: 170074102
• Molecular Formula: C59H102N2O10S2
• Molecular Weight: 1063.60 g/mol
• Exact Mass: 1062.70
• IUPAC Name: 2-[[(4S)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-[7-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-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-7-yl]heptyl]-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]2[C@@H]3[C@@H](CCCCCCC[C@H]4CC5C[C@H](O)CC[C@]5(C)[C@H]5CC[C@]6(C)[C@@H]([C@@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@H]6[C@H]45)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C59H102N2O10S2/c1-38(14-20-52(64)60-30-32-72(66,67)68)46-16-18-48-54-40(34-42-36-44(62)22-26-56(42,3)50(54)24-28-58(46,48)5)12-10-8-7-9-11-13-41-35-43-37-45(63)23-27-57(43,4)51-25-29-59(6)47(17-19-49(59)55(41)51)39(2)15-21-53(65)61-31-33-73(69,70)71/h38-51,54-55,62-63H,7-37H2,1-6H3,(H,60,64)(H,61,65)(H,66,67,68)(H,69,70,71)/t38-,39-,40-,41-,42?,43?,44+,45+,46+,47+,48-,49-,50-,51-,54-,55-,56-,57-,58+,59+/m0/s1
• InChIKey: KPVQMQONFOTYMM-MVMWURRMSA-N
• XLogP: 11.05
• TPSA: 207.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.60
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-[7-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-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-7-yl]heptyl]-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-[[(4S)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-[7-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-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-7-yl]heptyl]-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 170074102) is 2-[[(4S)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-[7-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-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-7-yl]heptyl]-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-[[(4S)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-[7-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-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-7-yl]heptyl]-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-[[(4S)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-[7-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-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-7-yl]heptyl]-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]2[C@@H]3[C@@H](CCCCCCC[C@H]4CC5C[C@H](O)CC[C@]5(C)[C@H]5CC[C@]6(C)[C@@H]([C@@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@H]6[C@H]45)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[[(4S)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-[7-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-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-7-yl]heptyl]-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 KPVQMQONFOTYMM-MVMWURRMSA-N. The full InChI is InChI=1S/C59H102N2O10S2/c1-38(14-20-52(64)60-30-32-72(66,67)68)46-16-18-48-54-40(34-42-36-44(62)22-26-56(42,3)50(54)24-28-58(46,48)5)12-10-8-7-9-11-13-41-35-43-37-45(63)23-27-57(43,4)51-25-29-59(6)47(17-19-49(59)55(41)51)39(2)15-21-53(65)61-31-33-73(69,70)71/h38-51,54-55,62-63H,7-37H2,1-6H3,(H,60,64)(H,61,65)(H,66,67,68)(H,69,70,71)/t38-,39-,40-,41-,42?,43?,44+,45+,46+,47+,48-,49-,50-,51-,54-,55-,56-,57-,58+,59+/m0/s1.

What are the key properties of 2-[[(4S)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-[7-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-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-7-yl]heptyl]-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-[[(4S)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-[7-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-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-7-yl]heptyl]-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 1063.60 g/mol, XLogP of 11.05, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-[7-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-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-7-yl]heptyl]-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 170074102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).