[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-3-(4-oxo-4-prop-2-enoxybutoxy)-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C46H55N3O20 — CID 169275970

About [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-3-(4-oxo-4-prop-2-enoxybutoxy)-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-3-(4-oxo-4-prop-2-enoxybutoxy)-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 169275970) has the molecular formula C46H55N3O20 and a molecular weight of 969.95 g/mol. Its IUPAC name is [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-3-(4-oxo-4-prop-2-enoxybutoxy)-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-3-(4-oxo-4-prop-2-enoxybutoxy)-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 169275970
• Molecular Formula: C46H55N3O20
• Molecular Weight: 969.95 g/mol
• Exact Mass: 969.34
• IUPAC Name: [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-3-(4-oxo-4-prop-2-enoxybutoxy)-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)CCCOc1cc2c(cc1OC)C(=O)N1CC(=C)C[C@H]1C(O)N2C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(C(=O)NCCOC)c1
• InChI: InChI=1S/C46H55N3O20/c1-9-15-63-36(53)11-10-16-62-35-21-31-29(20-34(35)60-7)42(55)48-22-24(2)18-32(48)43(56)49(31)46(58)64-23-28-12-13-33(30(19-28)41(54)47-14-17-59-6)68-45-40(67-27(5)52)38(66-26(4)51)37(65-25(3)50)39(69-45)44(57)61-8/h9,12-13,19-21,32,37-40,43,45,56H,1-2,10-11,14-18,22-23H2,3-8H3,(H,47,54)/t32-,37-,38-,39-,40+,43?,45+/m0/s1
• InChIKey: QJIAQAOWFOFCRT-CQODGWHPSA-N
• XLogP: 2.28
• TPSA: 276.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.95
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-3-(4-oxo-4-prop-2-enoxybutoxy)-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-3-(4-oxo-4-prop-2-enoxybutoxy)-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 169275970) is [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-3-(4-oxo-4-prop-2-enoxybutoxy)-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-3-(4-oxo-4-prop-2-enoxybutoxy)-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-3-(4-oxo-4-prop-2-enoxybutoxy)-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)CCCOc1cc2c(cc1OC)C(=O)N1CC(=C)C[C@H]1C(O)N2C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(C(=O)NCCOC)c1.

What is the InChIKey of [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-3-(4-oxo-4-prop-2-enoxybutoxy)-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is QJIAQAOWFOFCRT-CQODGWHPSA-N. The full InChI is InChI=1S/C46H55N3O20/c1-9-15-63-36(53)11-10-16-62-35-21-31-29(20-34(35)60-7)42(55)48-22-24(2)18-32(48)43(56)49(31)46(58)64-23-28-12-13-33(30(19-28)41(54)47-14-17-59-6)68-45-40(67-27(5)52)38(66-26(4)51)37(65-25(3)50)39(69-45)44(57)61-8/h9,12-13,19-21,32,37-40,43,45,56H,1-2,10-11,14-18,22-23H2,3-8H3,(H,47,54)/t32-,37-,38-,39-,40+,43?,45+/m0/s1.

What are the key properties of [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-3-(4-oxo-4-prop-2-enoxybutoxy)-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-3-(4-oxo-4-prop-2-enoxybutoxy)-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 969.95 g/mol, XLogP of 2.28, 20 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-3-(4-oxo-4-prop-2-enoxybutoxy)-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 169275970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).