[(1S,13S,15S,18S)-11-(4-bromobenzoyl)oxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-bromobenzoate

C31H25Br2NO7 — CID 70689004

About [(1S,13S,15S,18S)-11-(4-bromobenzoyl)oxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-bromobenzoate

[(1S,13S,15S,18S)-11-(4-bromobenzoyl)oxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-bromobenzoate (PubChem CID 70689004) has the molecular formula C31H25Br2NO7 and a molecular weight of 683.35 g/mol. Its IUPAC name is [(1S,13S,15S,18S)-11-(4-bromobenzoyl)oxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [(1S,13S,15S,18S)-11-(4-bromobenzoyl)oxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-bromobenzoate
• PubChem CID: 70689004
• Molecular Formula: C31H25Br2NO7
• Molecular Weight: 683.35 g/mol
• Exact Mass: 681.00
• IUPAC Name: [(1S,13S,15S,18S)-11-(4-bromobenzoyl)oxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-bromobenzoate
• SMILES: CO[C@@H]1C=C[C@@]23c4cc5c(cc4C(OC(=O)c4ccc(Br)cc4)N(C[C@H]2OC(=O)c2ccc(Br)cc2)[C@H]3C1)OCO5
• InChI: InChI=1S/C31H25Br2NO7/c1-37-21-10-11-31-23-14-25-24(38-16-39-25)13-22(23)28(41-30(36)18-4-8-20(33)9-5-18)34(26(31)12-21)15-27(31)40-29(35)17-2-6-19(32)7-3-17/h2-11,13-14,21,26-28H,12,15-16H2,1H3/t21-,26+,27-,28?,31+/m1/s1
• InChIKey: OMFJUWCDHNXFKC-FIKQTKBASA-N
• XLogP: 5.93
• TPSA: 83.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.35
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,13S,15S,18S)-11-(4-bromobenzoyl)oxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-bromobenzoate?

The IUPAC name of [(1S,13S,15S,18S)-11-(4-bromobenzoyl)oxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-bromobenzoate (CID 70689004) is [(1S,13S,15S,18S)-11-(4-bromobenzoyl)oxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-bromobenzoate.

What is the SMILES notation for [(1S,13S,15S,18S)-11-(4-bromobenzoyl)oxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-bromobenzoate?

The canonical SMILES for [(1S,13S,15S,18S)-11-(4-bromobenzoyl)oxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-bromobenzoate is CO[C@@H]1C=C[C@@]23c4cc5c(cc4C(OC(=O)c4ccc(Br)cc4)N(C[C@H]2OC(=O)c2ccc(Br)cc2)[C@H]3C1)OCO5.

What is the InChIKey of [(1S,13S,15S,18S)-11-(4-bromobenzoyl)oxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-bromobenzoate?

The InChIKey is OMFJUWCDHNXFKC-FIKQTKBASA-N. The full InChI is InChI=1S/C31H25Br2NO7/c1-37-21-10-11-31-23-14-25-24(38-16-39-25)13-22(23)28(41-30(36)18-4-8-20(33)9-5-18)34(26(31)12-21)15-27(31)40-29(35)17-2-6-19(32)7-3-17/h2-11,13-14,21,26-28H,12,15-16H2,1H3/t21-,26+,27-,28?,31+/m1/s1.

What are the key properties of [(1S,13S,15S,18S)-11-(4-bromobenzoyl)oxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-bromobenzoate?

[(1S,13S,15S,18S)-11-(4-bromobenzoyl)oxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-bromobenzoate has a molecular weight of 683.35 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,13S,15S,18S)-11-(4-bromobenzoyl)oxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-bromobenzoate is sourced from PubChem (CID 70689004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).