[(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-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

C71H92ClN7O30S — CID 168814879

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-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]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-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (PubChem CID 168814879) has the molecular formula C71H92ClN7O30S and a molecular weight of 1591.06 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-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]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-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
• PubChem CID: 168814879
• Molecular Formula: C71H92ClN7O30S
• Molecular Weight: 1591.06 g/mol
• Exact Mass: 1589.53
• 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-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]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)CCOCCOCCOCCn4cc(CCOCCOCCOCCOCCOCCOCCN5C(=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/C71H92ClN7O30S/c1-76(12-16-96-20-24-100-25-21-97-17-13-77-40-46(74-75-77)11-15-95-19-23-99-27-29-102-31-32-103-30-28-101-26-22-98-18-14-78-59(82)9-10-60(78)83)68(90)44-4-8-54(105-71-67(89)65(87)63(85)58(42-81)107-71)56(34-44)109-110(92,93)108-55-37-53-61(50-35-47(94-2)6-7-49(50)55)45(38-72)39-79(53)69(91)52-33-43-3-5-48(36-51(43)73-52)104-70-66(88)64(86)62(84)57(41-80)106-70/h3-10,33-37,40,45,57-58,62-67,70-71,73,80-81,84-89H,11-32,38-39,41-42H2,1-2H3/t45-,57-,58-,62+,63+,64+,65+,66-,67?,70?,71-/m1/s1
• InChIKey: CLYJHHSJJVNJRG-JIVCCUGSSA-N
• XLogP: -0.65
• TPSA: 468.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 47
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.06
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

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-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]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-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (CID 168814879) 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-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]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-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]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-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]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)CCOCCOCCOCCn4cc(CCOCCOCCOCCOCCOCCOCCN5C(=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-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The InChIKey is CLYJHHSJJVNJRG-JIVCCUGSSA-N. The full InChI is InChI=1S/C71H92ClN7O30S/c1-76(12-16-96-20-24-100-25-21-97-17-13-77-40-46(74-75-77)11-15-95-19-23-99-27-29-102-31-32-103-30-28-101-26-22-98-18-14-78-59(82)9-10-60(78)83)68(90)44-4-8-54(105-71-67(89)65(87)63(85)58(42-81)107-71)56(34-44)109-110(92,93)108-55-37-53-61(50-35-47(94-2)6-7-49(50)55)45(38-72)39-79(53)69(91)52-33-43-3-5-48(36-51(43)73-52)104-70-66(88)64(86)62(84)57(41-80)106-70/h3-10,33-37,40,45,57-58,62-67,70-71,73,80-81,84-89H,11-32,38-39,41-42H2,1-2H3/t45-,57-,58-,62+,63+,64+,65+,66-,67?,70?,71-/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-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]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-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate has a molecular weight of 1591.06 g/mol, XLogP of -0.65, 47 rotatable bonds, 9 hydrogen bond donors, and 33 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-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is sourced from PubChem (CID 168814879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).