[(1S)-1-(chloromethyl)-8-methoxy-3-[6-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

C57H64ClN7O23S — CID 162776617

About [(1S)-1-(chloromethyl)-8-methoxy-3-[6-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

[(1S)-1-(chloromethyl)-8-methoxy-3-[6-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (PubChem CID 162776617) has the molecular formula C57H64ClN7O23S and a molecular weight of 1282.68 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-8-methoxy-3-[6-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-8-methoxy-3-[6-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
• PubChem CID: 162776617
• Molecular Formula: C57H64ClN7O23S
• Molecular Weight: 1282.68 g/mol
• Exact Mass: 1281.35
• IUPAC Name: [(1S)-1-(chloromethyl)-8-methoxy-3-[6-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
• SMILES: COc1ccc2c(OS(=O)(=O)Oc3cc(C(=O)N(C)CCOCCn4cc(CCOCCN5C(=O)C=CC5=O)nn4)ccc3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)C3O)cc3c(c2c1)[C@H](CCl)CN3C(=O)c1cc2ccc(OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2[nH]1
• InChI: InChI=1S/C57H64ClN7O23S/c1-62(12-16-82-17-13-63-26-32(60-61-63)11-15-81-18-14-64-45(68)9-10-46(64)69)54(76)30-4-8-40(84-57-53(75)51(73)49(71)44(28-67)86-57)42(20-30)88-89(78,79)87-41-23-39-47(36-21-33(80-2)6-7-35(36)41)31(24-58)25-65(39)55(77)38-19-29-3-5-34(22-37(29)59-38)83-56-52(74)50(72)48(70)43(27-66)85-56/h3-10,19-23,26,31,43-44,48-53,56-57,59,66-67,70-75H,11-18,24-25,27-28H2,1-2H3/t31-,43-,44-,48+,49+,50+,51+,52-,53?,56?,57-/m1/s1
• InChIKey: AOCNRNCEIQLIAM-FCOJOCOJSA-N
• XLogP: -0.76
• TPSA: 403.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.68
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-(chloromethyl)-8-methoxy-3-[6-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (CID 162776617) is [(1S)-1-(chloromethyl)-8-methoxy-3-[6-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.

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

The canonical SMILES for [(1S)-1-(chloromethyl)-8-methoxy-3-[6-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is COc1ccc2c(OS(=O)(=O)Oc3cc(C(=O)N(C)CCOCCn4cc(CCOCCN5C(=O)C=CC5=O)nn4)ccc3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)C3O)cc3c(c2c1)[C@H](CCl)CN3C(=O)c1cc2ccc(OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2[nH]1.

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

The InChIKey is AOCNRNCEIQLIAM-FCOJOCOJSA-N. The full InChI is InChI=1S/C57H64ClN7O23S/c1-62(12-16-82-17-13-63-26-32(60-61-63)11-15-81-18-14-64-45(68)9-10-46(64)69)54(76)30-4-8-40(84-57-53(75)51(73)49(71)44(28-67)86-57)42(20-30)88-89(78,79)87-41-23-39-47(36-21-33(80-2)6-7-35(36)41)31(24-58)25-65(39)55(77)38-19-29-3-5-34(22-37(29)59-38)83-56-52(74)50(72)48(70)43(27-66)85-56/h3-10,19-23,26,31,43-44,48-53,56-57,59,66-67,70-75H,11-18,24-25,27-28H2,1-2H3/t31-,43-,44-,48+,49+,50+,51+,52-,53?,56?,57-/m1/s1.

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

[(1S)-1-(chloromethyl)-8-methoxy-3-[6-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate has a molecular weight of 1282.68 g/mol, XLogP of -0.76, 26 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-8-methoxy-3-[6-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is sourced from PubChem (CID 162776617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).