[1-(chloromethyl)-8-methoxy-3-[6-[(2S,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] [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[5-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-1,2-dihydrotriazol-3-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] sulfate

C69H90ClN7O22S — CID 166914352

About [1-(chloromethyl)-8-methoxy-3-[6-[(2S,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] [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[5-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-1,2-dihydrotriazol-3-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] sulfate

[1-(chloromethyl)-8-methoxy-3-[6-[(2S,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] [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[5-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-1,2-dihydrotriazol-3-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] sulfate (PubChem CID 166914352) has the molecular formula C69H90ClN7O22S and a molecular weight of 1437.03 g/mol. Its IUPAC name is [1-(chloromethyl)-8-methoxy-3-[6-[(2S,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] [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[5-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-1,2-dihydrotriazol-3-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] sulfate.

Molecular Properties

• Compound Name: [1-(chloromethyl)-8-methoxy-3-[6-[(2S,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] [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[5-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-1,2-dihydrotriazol-3-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] sulfate
• PubChem CID: 166914352
• Molecular Formula: C69H90ClN7O22S
• Molecular Weight: 1437.03 g/mol
• Exact Mass: 1435.55
• IUPAC Name: [1-(chloromethyl)-8-methoxy-3-[6-[(2S,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] [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[5-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-1,2-dihydrotriazol-3-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] sulfate
• SMILES: COc1ccc2c(OS(=O)(=O)Oc3cc(C(=O)N(C)CC(C)(C)COCC(C)(C)CN4C=C(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)C(CCl)CN3C(=O)c1cc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2[nH]1
• InChI: InChI=1S/C69H90ClN7O22S/c1-66(2,34-92-37-69(7,8)33-77-55(81)17-18-56(77)82)25-41-28-75(73-72-41)32-68(5,6)36-93-35-67(3,4)31-74(9)63(87)39-12-16-50(95-57-24-49(80)59(83)53(29-78)96-57)52(20-39)99-100(89,90)98-51-23-48-58(45-21-42(91-10)14-15-44(45)51)40(26-70)27-76(48)64(88)47-19-38-11-13-43(22-46(38)71-47)94-65-62(86)61(85)60(84)54(30-79)97-65/h11-23,28,40,49,53-54,57,59-62,65,71-73,78-80,83-86H,24-27,29-37H2,1-10H3/t40?,49?,53-,54-,57-,59-,60+,61+,62-,65-/m1/s1
• InChIKey: DNTAXWNXVOXLIQ-WWSRBPBESA-N
• XLogP: 4.09
• TPSA: 379.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 30
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.03
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-8-methoxy-3-[6-[(2S,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] [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[5-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-1,2-dihydrotriazol-3-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] sulfate?

The IUPAC name of [1-(chloromethyl)-8-methoxy-3-[6-[(2S,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] [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[5-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-1,2-dihydrotriazol-3-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] sulfate (CID 166914352) is [1-(chloromethyl)-8-methoxy-3-[6-[(2S,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] [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[5-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-1,2-dihydrotriazol-3-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] sulfate.

What is the SMILES notation for [1-(chloromethyl)-8-methoxy-3-[6-[(2S,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] [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[5-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-1,2-dihydrotriazol-3-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] sulfate?

The canonical SMILES for [1-(chloromethyl)-8-methoxy-3-[6-[(2S,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] [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[5-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-1,2-dihydrotriazol-3-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] sulfate is COc1ccc2c(OS(=O)(=O)Oc3cc(C(=O)N(C)CC(C)(C)COCC(C)(C)CN4C=C(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)C(CCl)CN3C(=O)c1cc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2[nH]1.

What is the InChIKey of [1-(chloromethyl)-8-methoxy-3-[6-[(2S,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] [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[5-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-1,2-dihydrotriazol-3-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] sulfate?

The InChIKey is DNTAXWNXVOXLIQ-WWSRBPBESA-N. The full InChI is InChI=1S/C69H90ClN7O22S/c1-66(2,34-92-37-69(7,8)33-77-55(81)17-18-56(77)82)25-41-28-75(73-72-41)32-68(5,6)36-93-35-67(3,4)31-74(9)63(87)39-12-16-50(95-57-24-49(80)59(83)53(29-78)96-57)52(20-39)99-100(89,90)98-51-23-48-58(45-21-42(91-10)14-15-44(45)51)40(26-70)27-76(48)64(88)47-19-38-11-13-43(22-46(38)71-47)94-65-62(86)61(85)60(84)54(30-79)97-65/h11-23,28,40,49,53-54,57,59-62,65,71-73,78-80,83-86H,24-27,29-37H2,1-10H3/t40?,49?,53-,54-,57-,59-,60+,61+,62-,65-/m1/s1.

What are the key properties of [1-(chloromethyl)-8-methoxy-3-[6-[(2S,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] [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[5-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-1,2-dihydrotriazol-3-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] sulfate?

[1-(chloromethyl)-8-methoxy-3-[6-[(2S,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] [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[5-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-1,2-dihydrotriazol-3-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] sulfate has a molecular weight of 1437.03 g/mol, XLogP of 4.09, 30 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(chloromethyl)-8-methoxy-3-[6-[(2S,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] [2-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[3-[3-[5-[3-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-1,2-dihydrotriazol-3-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]phenyl] sulfate is sourced from PubChem (CID 166914352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).