[(2S,4R,7S,8S,9E,12S)-8-(4-bromobenzoyl)oxy-16-hydroxy-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-7-yl] 4-bromobenzoate

C33H30Br2O9 — CID 23281168

About [(2S,4R,7S,8S,9E,12S)-8-(4-bromobenzoyl)oxy-16-hydroxy-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-7-yl] 4-bromobenzoate

[(2S,4R,7S,8S,9E,12S)-8-(4-bromobenzoyl)oxy-16-hydroxy-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-7-yl] 4-bromobenzoate (PubChem CID 23281168) has the molecular formula C33H30Br2O9 and a molecular weight of 730.40 g/mol. Its IUPAC name is [(2S,4R,7S,8S,9E,12S)-8-(4-bromobenzoyl)oxy-16-hydroxy-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-7-yl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [(2S,4R,7S,8S,9E,12S)-8-(4-bromobenzoyl)oxy-16-hydroxy-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-7-yl] 4-bromobenzoate
• PubChem CID: 23281168
• Molecular Formula: C33H30Br2O9
• Molecular Weight: 730.40 g/mol
• Exact Mass: 728.03
• IUPAC Name: [(2S,4R,7S,8S,9E,12S)-8-(4-bromobenzoyl)oxy-16-hydroxy-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-7-yl] 4-bromobenzoate
• SMILES: COc1cc(O)c2c(c1)[C@@H]1O[C@@H]1CC[C@H](OC(=O)c1ccc(Br)cc1)[C@@H](OC(=O)c1ccc(Br)cc1)/C=C/C[C@H](C)OC2=O
• InChI: InChI=1S/C33H30Br2O9/c1-18-4-3-5-26(43-31(37)19-6-10-21(34)11-7-19)27(44-32(38)20-8-12-22(35)13-9-20)14-15-28-30(42-28)24-16-23(40-2)17-25(36)29(24)33(39)41-18/h3,5-13,16-18,26-28,30,36H,4,14-15H2,1-2H3/b5-3+/t18-,26-,27-,28+,30-/m0/s1
• InChIKey: WEEPWCKGZYJLLK-OPRDVOEZSA-N
• XLogP: 7.10
• TPSA: 120.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.40
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,7S,8S,9E,12S)-8-(4-bromobenzoyl)oxy-16-hydroxy-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-7-yl] 4-bromobenzoate?

The IUPAC name of [(2S,4R,7S,8S,9E,12S)-8-(4-bromobenzoyl)oxy-16-hydroxy-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-7-yl] 4-bromobenzoate (CID 23281168) is [(2S,4R,7S,8S,9E,12S)-8-(4-bromobenzoyl)oxy-16-hydroxy-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-7-yl] 4-bromobenzoate.

What is the SMILES notation for [(2S,4R,7S,8S,9E,12S)-8-(4-bromobenzoyl)oxy-16-hydroxy-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-7-yl] 4-bromobenzoate?

The canonical SMILES for [(2S,4R,7S,8S,9E,12S)-8-(4-bromobenzoyl)oxy-16-hydroxy-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-7-yl] 4-bromobenzoate is COc1cc(O)c2c(c1)[C@@H]1O[C@@H]1CC[C@H](OC(=O)c1ccc(Br)cc1)[C@@H](OC(=O)c1ccc(Br)cc1)/C=C/C[C@H](C)OC2=O.

What is the InChIKey of [(2S,4R,7S,8S,9E,12S)-8-(4-bromobenzoyl)oxy-16-hydroxy-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-7-yl] 4-bromobenzoate?

The InChIKey is WEEPWCKGZYJLLK-OPRDVOEZSA-N. The full InChI is InChI=1S/C33H30Br2O9/c1-18-4-3-5-26(43-31(37)19-6-10-21(34)11-7-19)27(44-32(38)20-8-12-22(35)13-9-20)14-15-28-30(42-28)24-16-23(40-2)17-25(36)29(24)33(39)41-18/h3,5-13,16-18,26-28,30,36H,4,14-15H2,1-2H3/b5-3+/t18-,26-,27-,28+,30-/m0/s1.

What are the key properties of [(2S,4R,7S,8S,9E,12S)-8-(4-bromobenzoyl)oxy-16-hydroxy-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-7-yl] 4-bromobenzoate?

[(2S,4R,7S,8S,9E,12S)-8-(4-bromobenzoyl)oxy-16-hydroxy-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-7-yl] 4-bromobenzoate has a molecular weight of 730.40 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,7S,8S,9E,12S)-8-(4-bromobenzoyl)oxy-16-hydroxy-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-7-yl] 4-bromobenzoate is sourced from PubChem (CID 23281168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).