[2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[4-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] [3-[5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] sulfate

C68H87N7O21S — CID 166914348

About [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[4-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] [3-[5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] sulfate

[2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[4-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] [3-[5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] sulfate (PubChem CID 166914348) has the molecular formula C68H87N7O21S and a molecular weight of 1370.54 g/mol. Its IUPAC name is [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[4-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] [3-[5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] sulfate.

Molecular Properties

• Compound Name: [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[4-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] [3-[5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] sulfate
• PubChem CID: 166914348
• Molecular Formula: C68H87N7O21S
• Molecular Weight: 1370.54 g/mol
• Exact Mass: 1369.57
• IUPAC Name: [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[4-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] [3-[5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] sulfate
• SMILES: COc1ccc2c(OS(=O)(=O)Oc3cc(C(=O)N(C)CC(C)(C)COCC(C)(C)Cn4cc(CC(C)(C)COCC(C)(C)CN5C(=O)C=CC5=O)nn4)ccc3O[C@H]3CC(O)[C@@H](O)[C@@H](CO)O3)cc3c(c2c1)CCN3C(=O)c1cc2cc(O[C@H]3C[C@@H](O)[C@@H](O)[C@@H](CO)O3)ccc2[nH]1
• InChI: InChI=1S/C68H87N7O21S/c1-65(2,35-89-38-68(7,8)34-75-57(80)17-18-58(75)81)28-41-29-73(71-70-41)33-67(5,6)37-90-36-66(3,4)32-72(9)63(84)39-11-16-52(92-60-27-51(79)62(83)56(31-77)94-60)54(23-39)96-97(86,87)95-53-25-49-44(46-24-42(88-10)12-14-45(46)53)19-20-74(49)64(85)48-22-40-21-43(13-15-47(40)69-48)91-59-26-50(78)61(82)55(30-76)93-59/h11-18,21-25,29,50-51,55-56,59-62,69,76-79,82-83H,19-20,26-28,30-38H2,1-10H3/t50-,51?,55-,56-,59-,60-,61-,62-/m1/s1
• InChIKey: MKGMQVPOYSRZAE-MBCHQKGYSA-N
• XLogP: 4.62
• TPSA: 363.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1370.54
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[4-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] [3-[5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] sulfate?

The IUPAC name of [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[4-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] [3-[5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] sulfate (CID 166914348) is [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[4-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] [3-[5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] sulfate.

What is the SMILES notation for [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[4-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] [3-[5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] sulfate?

The canonical SMILES for [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[4-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] [3-[5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] sulfate is COc1ccc2c(OS(=O)(=O)Oc3cc(C(=O)N(C)CC(C)(C)COCC(C)(C)Cn4cc(CC(C)(C)COCC(C)(C)CN5C(=O)C=CC5=O)nn4)ccc3O[C@H]3CC(O)[C@@H](O)[C@@H](CO)O3)cc3c(c2c1)CCN3C(=O)c1cc2cc(O[C@H]3C[C@@H](O)[C@@H](O)[C@@H](CO)O3)ccc2[nH]1.

What is the InChIKey of [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[4-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] [3-[5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] sulfate?

The InChIKey is MKGMQVPOYSRZAE-MBCHQKGYSA-N. The full InChI is InChI=1S/C68H87N7O21S/c1-65(2,35-89-38-68(7,8)34-75-57(80)17-18-58(75)81)28-41-29-73(71-70-41)33-67(5,6)37-90-36-66(3,4)32-72(9)63(84)39-11-16-52(92-60-27-51(79)62(83)56(31-77)94-60)54(23-39)96-97(86,87)95-53-25-49-44(46-24-42(88-10)12-14-45(46)53)19-20-74(49)64(85)48-22-40-21-43(13-15-47(40)69-48)91-59-26-50(78)61(82)55(30-76)93-59/h11-18,21-25,29,50-51,55-56,59-62,69,76-79,82-83H,19-20,26-28,30-38H2,1-10H3/t50-,51?,55-,56-,59-,60-,61-,62-/m1/s1.

What are the key properties of [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[4-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] [3-[5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] sulfate?

[2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[4-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] [3-[5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] sulfate has a molecular weight of 1370.54 g/mol, XLogP of 4.62, 29 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[4-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] [3-[5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] sulfate is sourced from PubChem (CID 166914348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).