methyl 2-[(1R,11S,12S,16R)-11-(4-acetyloxybenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate

C31H24N2O7 — CID 100845819

About methyl 2-[(1R,11S,12S,16R)-11-(4-acetyloxybenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate

methyl 2-[(1R,11S,12S,16R)-11-(4-acetyloxybenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate (PubChem CID 100845819) has the molecular formula C31H24N2O7 and a molecular weight of 536.54 g/mol. Its IUPAC name is methyl 2-[(1R,11S,12S,16R)-11-(4-acetyloxybenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(1R,11S,12S,16R)-11-(4-acetyloxybenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate
• PubChem CID: 100845819
• Molecular Formula: C31H24N2O7
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.16
• IUPAC Name: methyl 2-[(1R,11S,12S,16R)-11-(4-acetyloxybenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate
• SMILES: COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(=O)c1ccc(OC(C)=O)cc1)N1C=Cc3ccccc3[C@@H]21
• InChI: InChI=1S/C31H24N2O7/c1-17(34)40-20-13-11-19(12-14-20)28(35)27-25-24(26-21-8-4-3-7-18(21)15-16-32(26)27)29(36)33(30(25)37)23-10-6-5-9-22(23)31(38)39-2/h3-16,24-27H,1-2H3/t24-,25+,26+,27+/m1/s1
• InChIKey: IWTMICZIXKDPOQ-WKAQUBQDSA-N
• XLogP: 3.80
• TPSA: 110.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,11S,12S,16R)-11-(4-acetyloxybenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate?

The IUPAC name of methyl 2-[(1R,11S,12S,16R)-11-(4-acetyloxybenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate (CID 100845819) is methyl 2-[(1R,11S,12S,16R)-11-(4-acetyloxybenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate.

What is the SMILES notation for methyl 2-[(1R,11S,12S,16R)-11-(4-acetyloxybenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate?

The canonical SMILES for methyl 2-[(1R,11S,12S,16R)-11-(4-acetyloxybenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate is COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(=O)c1ccc(OC(C)=O)cc1)N1C=Cc3ccccc3[C@@H]21.

What is the InChIKey of methyl 2-[(1R,11S,12S,16R)-11-(4-acetyloxybenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate?

The InChIKey is IWTMICZIXKDPOQ-WKAQUBQDSA-N. The full InChI is InChI=1S/C31H24N2O7/c1-17(34)40-20-13-11-19(12-14-20)28(35)27-25-24(26-21-8-4-3-7-18(21)15-16-32(26)27)29(36)33(30(25)37)23-10-6-5-9-22(23)31(38)39-2/h3-16,24-27H,1-2H3/t24-,25+,26+,27+/m1/s1.

What are the key properties of methyl 2-[(1R,11S,12S,16R)-11-(4-acetyloxybenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate?

methyl 2-[(1R,11S,12S,16R)-11-(4-acetyloxybenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate has a molecular weight of 536.54 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,11S,12S,16R)-11-(4-acetyloxybenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate is sourced from PubChem (CID 100845819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).