methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-ethyl-3-methylcyclobutanecarbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate

C48H50Cl2N2O13 — CID 146247755

About methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-ethyl-3-methylcyclobutanecarbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate

methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-ethyl-3-methylcyclobutanecarbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate (PubChem CID 146247755) has the molecular formula C48H50Cl2N2O13 and a molecular weight of 933.83 g/mol. Its IUPAC name is methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-ethyl-3-methylcyclobutanecarbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-ethyl-3-methylcyclobutanecarbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate
• PubChem CID: 146247755
• Molecular Formula: C48H50Cl2N2O13
• Molecular Weight: 933.83 g/mol
• Exact Mass: 932.27
• IUPAC Name: methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-ethyl-3-methylcyclobutanecarbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate
• SMILES: CCC1(C(=O)N2CC(CCl)c3c2cc(OC2OC(C(=O)OC)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c2ccccc32)CC(C)(C(=O)N2CC(CCl)c3c2cc(O)c2ccccc32)C1
• InChI: InChI=1S/C48H50Cl2N2O13/c1-7-48(22-47(5,23-48)45(58)51-20-27(18-49)37-31-14-10-8-12-29(31)35(56)16-33(37)51)46(59)52-21-28(19-50)38-32-15-11-9-13-30(32)36(17-34(38)52)64-44-42(63-26(4)55)40(62-25(3)54)39(61-24(2)53)41(65-44)43(57)60-6/h8-17,27-28,39-42,44,56H,7,18-23H2,1-6H3
• InChIKey: MASIYRSXPJAQEQ-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 184.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.83
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-ethyl-3-methylcyclobutanecarbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate?

The IUPAC name of methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-ethyl-3-methylcyclobutanecarbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate (CID 146247755) is methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-ethyl-3-methylcyclobutanecarbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate.

What is the SMILES notation for methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-ethyl-3-methylcyclobutanecarbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate?

The canonical SMILES for methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-ethyl-3-methylcyclobutanecarbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate is CCC1(C(=O)N2CC(CCl)c3c2cc(OC2OC(C(=O)OC)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c2ccccc32)CC(C)(C(=O)N2CC(CCl)c3c2cc(O)c2ccccc32)C1.

What is the InChIKey of methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-ethyl-3-methylcyclobutanecarbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate?

The InChIKey is MASIYRSXPJAQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50Cl2N2O13/c1-7-48(22-47(5,23-48)45(58)51-20-27(18-49)37-31-14-10-8-12-29(31)35(56)16-33(37)51)46(59)52-21-28(19-50)38-32-15-11-9-13-30(32)36(17-34(38)52)64-44-42(63-26(4)55)40(62-25(3)54)39(61-24(2)53)41(65-44)43(57)60-6/h8-17,27-28,39-42,44,56H,7,18-23H2,1-6H3.

What are the key properties of methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-ethyl-3-methylcyclobutanecarbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate?

methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-ethyl-3-methylcyclobutanecarbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate has a molecular weight of 933.83 g/mol, XLogP of 7.01, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-ethyl-3-methylcyclobutanecarbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate is sourced from PubChem (CID 146247755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).