[(2S,4R,7S,8S,9E,12S)-7,8-bis[(4-bromobenzoyl)oxy]-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-16-yl] 3,5-dinitrobenzoate

C40H32Br2N2O14 — CID 23281509

IUPAC[(2S,4R,7S,8S,9E,12S)-7,8-bis[(4-bromobenzoyl)oxy]-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-16-yl] 3,5-dinitrobenzoate
SMILESCOc1cc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)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
InChIInChI=1S/C40H32Br2N2O14/c1-21-4-3-5-31(56-37(45)22-6-10-25(41)11-7-22)32(57-38(46)23-8-12-26(42)13-9-23)14-15-33-36(55-33)30-19-29(53-2)20-34(35(30)40(48)54-21)58-39(47)24-16-27(43(49)50)18-28(17-24)44(51)52/h3,5-13,16-21,31-33,36H,4,14-15H2,1-2H3/b5-3+/t21-,31-,32-,33+,36-/m0/s1
InChIKeyAVXUQOYNSIXASK-MDBMCWEYSA-N
MW924.50 g/mol
LogP8.43
Rot. Bonds9

About [(2S,4R,7S,8S,9E,12S)-7,8-bis[(4-bromobenzoyl)oxy]-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-16-yl] 3,5-dinitrobenzoate

[(2S,4R,7S,8S,9E,12S)-7,8-bis[(4-bromobenzoyl)oxy]-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-16-yl] 3,5-dinitrobenzoate (PubChem CID 23281509) has the molecular formula C40H32Br2N2O14 and a molecular weight of 924.50 g/mol. Its IUPAC name is [(2S,4R,7S,8S,9E,12S)-7,8-bis[(4-bromobenzoyl)oxy]-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-16-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(2S,4R,7S,8S,9E,12S)-7,8-bis[(4-bromobenzoyl)oxy]-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-16-yl] 3,5-dinitrobenzoate
PubChem CID23281509
Molecular FormulaC40H32Br2N2O14
Molecular Weight924.50 g/mol
Exact Mass922.02
IUPAC Name[(2S,4R,7S,8S,9E,12S)-7,8-bis[(4-bromobenzoyl)oxy]-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-16-yl] 3,5-dinitrobenzoate
SMILESCOc1cc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)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
InChIInChI=1S/C40H32Br2N2O14/c1-21-4-3-5-31(56-37(45)22-6-10-25(41)11-7-22)32(57-38(46)23-8-12-26(42)13-9-23)14-15-33-36(55-33)30-19-29(53-2)20-34(35(30)40(48)54-21)58-39(47)24-16-27(43(49)50)18-28(17-24)44(51)52/h3,5-13,16-21,31-33,36H,4,14-15H2,1-2H3/b5-3+/t21-,31-,32-,33+,36-/m0/s1
InChIKeyAVXUQOYNSIXASK-MDBMCWEYSA-N
XLogP8.43
TPSA213.24 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.50
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(2S,4R,7S,8S,9E,12S)-7,8-bis[(4-bromobenzoyl)oxy]-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-16-yl] 3,5-dinitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,7S,8S,9E,12S)-7,8-bis[(4-bromobenzoyl)oxy]-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-16-yl] 3,5-dinitrobenzoate?
The IUPAC name of [(2S,4R,7S,8S,9E,12S)-7,8-bis[(4-bromobenzoyl)oxy]-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-16-yl] 3,5-dinitrobenzoate (CID 23281509) is [(2S,4R,7S,8S,9E,12S)-7,8-bis[(4-bromobenzoyl)oxy]-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-16-yl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(2S,4R,7S,8S,9E,12S)-7,8-bis[(4-bromobenzoyl)oxy]-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-16-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [(2S,4R,7S,8S,9E,12S)-7,8-bis[(4-bromobenzoyl)oxy]-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-16-yl] 3,5-dinitrobenzoate is COc1cc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)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)-7,8-bis[(4-bromobenzoyl)oxy]-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-16-yl] 3,5-dinitrobenzoate?
The InChIKey is AVXUQOYNSIXASK-MDBMCWEYSA-N. The full InChI is InChI=1S/C40H32Br2N2O14/c1-21-4-3-5-31(56-37(45)22-6-10-25(41)11-7-22)32(57-38(46)23-8-12-26(42)13-9-23)14-15-33-36(55-33)30-19-29(53-2)20-34(35(30)40(48)54-21)58-39(47)24-16-27(43(49)50)18-28(17-24)44(51)52/h3,5-13,16-21,31-33,36H,4,14-15H2,1-2H3/b5-3+/t21-,31-,32-,33+,36-/m0/s1.
What are the key properties of [(2S,4R,7S,8S,9E,12S)-7,8-bis[(4-bromobenzoyl)oxy]-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-16-yl] 3,5-dinitrobenzoate?
[(2S,4R,7S,8S,9E,12S)-7,8-bis[(4-bromobenzoyl)oxy]-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-16-yl] 3,5-dinitrobenzoate has a molecular weight of 924.50 g/mol, XLogP of 8.43, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,7S,8S,9E,12S)-7,8-bis[(4-bromobenzoyl)oxy]-18-methoxy-12-methyl-14-oxo-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-16-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 23281509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).