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

C61H76ClN7O23S — CID 176719560

IUPAC[(1S)-1-(chloromethyl)-3-(6-hydroxy-1H-indole-2-carbonyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
SMILESCOc1ccc2c(OS(=O)(=O)Oc3cc(C(=O)N(C)CCOCCn4cc(CCOCCOCCOCCOCCOCCOCCN5C(=O)CCC5=O)nn4)ccc3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)C3O)cc3c(c2c1)[C@H](CCl)CN3C(=O)c1cc2ccc(O)cc2[nH]1
InChIInChI=1S/C61H76ClN7O23S/c1-66(12-16-83-17-13-67-36-41(64-65-67)11-15-82-19-21-85-23-25-87-27-28-88-26-24-86-22-20-84-18-14-68-53(72)9-10-54(68)73)59(77)39-4-8-49(89-61-58(76)57(75)56(74)52(37-70)90-61)51(30-39)92-93(79,80)91-50-33-48-55(45-32-43(81-2)6-7-44(45)50)40(34-62)35-69(48)60(78)47-29-38-3-5-42(71)31-46(38)63-47/h3-8,29-33,36,40,52,56-58,61,63,70-71,74-76H,9-28,34-35,37H2,1-2H3/t40-,52-,56+,57+,58?,61-/m1/s1
InChIKeyTYOBPWGZBBJPHY-NHHCCVNRSA-N
MW1342.83 g/mol
LogP2.07
Rot. Bonds38

About [(1S)-1-(chloromethyl)-3-(6-hydroxy-1H-indole-2-carbonyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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)-3-(6-hydroxy-1H-indole-2-carbonyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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 176719560) has the molecular formula C61H76ClN7O23S and a molecular weight of 1342.83 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-(6-hydroxy-1H-indole-2-carbonyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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)-3-(6-hydroxy-1H-indole-2-carbonyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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 CID176719560
Molecular FormulaC61H76ClN7O23S
Molecular Weight1342.83 g/mol
Exact Mass1341.44
IUPAC Name[(1S)-1-(chloromethyl)-3-(6-hydroxy-1H-indole-2-carbonyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
SMILESCOc1ccc2c(OS(=O)(=O)Oc3cc(C(=O)N(C)CCOCCn4cc(CCOCCOCCOCCOCCOCCOCCN5C(=O)CCC5=O)nn4)ccc3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)C3O)cc3c(c2c1)[C@H](CCl)CN3C(=O)c1cc2ccc(O)cc2[nH]1
InChIInChI=1S/C61H76ClN7O23S/c1-66(12-16-83-17-13-67-36-41(64-65-67)11-15-82-19-21-85-23-25-87-27-28-88-26-24-86-22-20-84-18-14-68-53(72)9-10-54(68)73)59(77)39-4-8-49(89-61-58(76)57(75)56(74)52(37-70)90-61)51(30-39)92-93(79,80)91-50-33-48-55(45-32-43(81-2)6-7-44(45)50)40(34-62)35-69(48)60(78)47-29-38-3-5-42(71)31-46(38)63-47/h3-8,29-33,36,40,52,56-58,61,63,70-71,74-76H,9-28,34-35,37H2,1-2H3/t40-,52-,56+,57+,58?,61-/m1/s1
InChIKeyTYOBPWGZBBJPHY-NHHCCVNRSA-N
XLogP2.07
TPSA370.55 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds38
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001342.83
LogP ≤ 52.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

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'}

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-3-(6-hydroxy-1H-indole-2-carbonyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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)-3-(6-hydroxy-1H-indole-2-carbonyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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 176719560) is [(1S)-1-(chloromethyl)-3-(6-hydroxy-1H-indole-2-carbonyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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)-3-(6-hydroxy-1H-indole-2-carbonyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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)-3-(6-hydroxy-1H-indole-2-carbonyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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(CCOCCOCCOCCOCCOCCOCCN5C(=O)CCC5=O)nn4)ccc3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)C3O)cc3c(c2c1)[C@H](CCl)CN3C(=O)c1cc2ccc(O)cc2[nH]1.
What is the InChIKey of [(1S)-1-(chloromethyl)-3-(6-hydroxy-1H-indole-2-carbonyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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 TYOBPWGZBBJPHY-NHHCCVNRSA-N. The full InChI is InChI=1S/C61H76ClN7O23S/c1-66(12-16-83-17-13-67-36-41(64-65-67)11-15-82-19-21-85-23-25-87-27-28-88-26-24-86-22-20-84-18-14-68-53(72)9-10-54(68)73)59(77)39-4-8-49(89-61-58(76)57(75)56(74)52(37-70)90-61)51(30-39)92-93(79,80)91-50-33-48-55(45-32-43(81-2)6-7-44(45)50)40(34-62)35-69(48)60(78)47-29-38-3-5-42(71)31-46(38)63-47/h3-8,29-33,36,40,52,56-58,61,63,70-71,74-76H,9-28,34-35,37H2,1-2H3/t40-,52-,56+,57+,58?,61-/m1/s1.
What are the key properties of [(1S)-1-(chloromethyl)-3-(6-hydroxy-1H-indole-2-carbonyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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)-3-(6-hydroxy-1H-indole-2-carbonyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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 1342.83 g/mol, XLogP of 2.07, 38 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(chloromethyl)-3-(6-hydroxy-1H-indole-2-carbonyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl] [5-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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 176719560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).