2-[[(4R)-4-[(3R,3aR,5aS,9S,9bR)-9-hydroxy-7-[(2S)-2-[5-[[(3S,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]oxy]-5-oxopentanoyl]oxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoyl]amino]ethanesulfonic acid

C58H98N2O14S2 — CID 130436228

About 2-[[(4R)-4-[(3R,3aR,5aS,9S,9bR)-9-hydroxy-7-[(2S)-2-[5-[[(3S,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]oxy]-5-oxopentanoyl]oxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoyl]amino]ethanesulfonic acid

2-[[(4R)-4-[(3R,3aR,5aS,9S,9bR)-9-hydroxy-7-[(2S)-2-[5-[[(3S,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]oxy]-5-oxopentanoyl]oxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoyl]amino]ethanesulfonic acid (PubChem CID 130436228) has the molecular formula C58H98N2O14S2 and a molecular weight of 1111.56 g/mol. Its IUPAC name is 2-[[(4R)-4-[(3R,3aR,5aS,9S,9bR)-9-hydroxy-7-[(2S)-2-[5-[[(3S,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]oxy]-5-oxopentanoyl]oxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(4R)-4-[(3R,3aR,5aS,9S,9bR)-9-hydroxy-7-[(2S)-2-[5-[[(3S,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]oxy]-5-oxopentanoyl]oxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoyl]amino]ethanesulfonic acid
• PubChem CID: 130436228
• Molecular Formula: C58H98N2O14S2
• Molecular Weight: 1111.56 g/mol
• Exact Mass: 1110.65
• IUPAC Name: 2-[[(4R)-4-[(3R,3aR,5aS,9S,9bR)-9-hydroxy-7-[(2S)-2-[5-[[(3S,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]oxy]-5-oxopentanoyl]oxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoyl]amino]ethanesulfonic acid
• SMILES: CCCC[C@@H](CC1CC(O)C2[C@@H](CC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCC(=O)NCCS(=O)(=O)O)C1)OC(=O)CCCC(=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
• InChI: InChI=1S/C58H98N2O14S2/c1-7-8-10-41(32-38-31-39-21-24-57(5)43(15-17-45(57)54(39)48(61)33-38)36(2)13-19-50(63)59-27-29-75(67,68)69)73-52(65)11-9-12-53(66)74-42-22-25-56(4)40(34-42)35-49(62)55-46-18-16-44(58(46,6)26-23-47(55)56)37(3)14-20-51(64)60-28-30-76(70,71)72/h36-49,54-55,61-62H,7-35H2,1-6H3,(H,59,63)(H,60,64)(H,67,68,69)(H,70,71,72)/t36-,37-,38?,39+,40?,41+,42+,43-,44-,45-,46-,47-,48?,49?,54?,55?,56+,57-,58-/m1/s1
• InChIKey: XOYJEFNVXFYQGC-YYBCQODKSA-N
• XLogP: 8.86
• TPSA: 260.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1111.56
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[(3R,3aR,5aS,9S,9bR)-9-hydroxy-7-[(2S)-2-[5-[[(3S,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]oxy]-5-oxopentanoyl]oxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[(4R)-4-[(3R,3aR,5aS,9S,9bR)-9-hydroxy-7-[(2S)-2-[5-[[(3S,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]oxy]-5-oxopentanoyl]oxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoyl]amino]ethanesulfonic acid (CID 130436228) is 2-[[(4R)-4-[(3R,3aR,5aS,9S,9bR)-9-hydroxy-7-[(2S)-2-[5-[[(3S,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]oxy]-5-oxopentanoyl]oxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[(4R)-4-[(3R,3aR,5aS,9S,9bR)-9-hydroxy-7-[(2S)-2-[5-[[(3S,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]oxy]-5-oxopentanoyl]oxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[(4R)-4-[(3R,3aR,5aS,9S,9bR)-9-hydroxy-7-[(2S)-2-[5-[[(3S,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]oxy]-5-oxopentanoyl]oxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoyl]amino]ethanesulfonic acid is CCCC[C@@H](CC1CC(O)C2[C@@H](CC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCC(=O)NCCS(=O)(=O)O)C1)OC(=O)CCCC(=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.

What is the InChIKey of 2-[[(4R)-4-[(3R,3aR,5aS,9S,9bR)-9-hydroxy-7-[(2S)-2-[5-[[(3S,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]oxy]-5-oxopentanoyl]oxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoyl]amino]ethanesulfonic acid?

The InChIKey is XOYJEFNVXFYQGC-YYBCQODKSA-N. The full InChI is InChI=1S/C58H98N2O14S2/c1-7-8-10-41(32-38-31-39-21-24-57(5)43(15-17-45(57)54(39)48(61)33-38)36(2)13-19-50(63)59-27-29-75(67,68)69)73-52(65)11-9-12-53(66)74-42-22-25-56(4)40(34-42)35-49(62)55-46-18-16-44(58(46,6)26-23-47(55)56)37(3)14-20-51(64)60-28-30-76(70,71)72/h36-49,54-55,61-62H,7-35H2,1-6H3,(H,59,63)(H,60,64)(H,67,68,69)(H,70,71,72)/t36-,37-,38?,39+,40?,41+,42+,43-,44-,45-,46-,47-,48?,49?,54?,55?,56+,57-,58-/m1/s1.

What are the key properties of 2-[[(4R)-4-[(3R,3aR,5aS,9S,9bR)-9-hydroxy-7-[(2S)-2-[5-[[(3S,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]oxy]-5-oxopentanoyl]oxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoyl]amino]ethanesulfonic acid?

2-[[(4R)-4-[(3R,3aR,5aS,9S,9bR)-9-hydroxy-7-[(2S)-2-[5-[[(3S,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]oxy]-5-oxopentanoyl]oxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoyl]amino]ethanesulfonic acid has a molecular weight of 1111.56 g/mol, XLogP of 8.86, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-4-[(3R,3aR,5aS,9S,9bR)-9-hydroxy-7-[(2S)-2-[5-[[(3S,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]oxy]-5-oxopentanoyl]oxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 130436228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).