diethyl (1S,9S,12R,13S,22S)-6-bromo-12-(4-bromophenyl)-22-hydroxy-14-oxo-22-(trifluoromethyl)-2,21-dioxa-10-azahexacyclo[10.8.2.01,13.03,8.09,13.015,20]docosa-3(8),4,6,15,17,19-hexaene-11,11-dicarboxylate

C32H24Br2F3NO8 — CID 139187813

IUPACdiethyl (1S,9S,12R,13S,22S)-6-bromo-12-(4-bromophenyl)-22-hydroxy-14-oxo-22-(trifluoromethyl)-2,21-dioxa-10-azahexacyclo[10.8.2.01,13.03,8.09,13.015,20]docosa-3(8),4,6,15,17,19-hexaene-11,11-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H]2c3cc(Br)ccc3O[C@@]34O[C@](O)(C(F)(F)F)[C@]1(c1ccc(Br)cc1)[C@@]23C(=O)c1ccccc14
InChIInChI=1S/C32H24Br2F3NO8/c1-3-43-25(40)28(26(41)44-4-2)29(16-9-11-17(33)12-10-16)27-23(38-28)20-15-18(34)13-14-22(20)45-30(27,46-31(29,42)32(35,36)37)21-8-6-5-7-19(21)24(27)39/h5-15,23,38,42H,3-4H2,1-2H3/t23-,27-,29+,30-,31-/m0/s1
InChIKeyTZSZJHOIXCYJRE-YOLWCIBFSA-N
MW767.35 g/mol
LogP5.37
Rot. Bonds5

About diethyl (1S,9S,12R,13S,22S)-6-bromo-12-(4-bromophenyl)-22-hydroxy-14-oxo-22-(trifluoromethyl)-2,21-dioxa-10-azahexacyclo[10.8.2.01,13.03,8.09,13.015,20]docosa-3(8),4,6,15,17,19-hexaene-11,11-dicarboxylate

diethyl (1S,9S,12R,13S,22S)-6-bromo-12-(4-bromophenyl)-22-hydroxy-14-oxo-22-(trifluoromethyl)-2,21-dioxa-10-azahexacyclo[10.8.2.01,13.03,8.09,13.015,20]docosa-3(8),4,6,15,17,19-hexaene-11,11-dicarboxylate (PubChem CID 139187813) has the molecular formula C32H24Br2F3NO8 and a molecular weight of 767.35 g/mol. Its IUPAC name is diethyl (1S,9S,12R,13S,22S)-6-bromo-12-(4-bromophenyl)-22-hydroxy-14-oxo-22-(trifluoromethyl)-2,21-dioxa-10-azahexacyclo[10.8.2.01,13.03,8.09,13.015,20]docosa-3(8),4,6,15,17,19-hexaene-11,11-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,9S,12R,13S,22S)-6-bromo-12-(4-bromophenyl)-22-hydroxy-14-oxo-22-(trifluoromethyl)-2,21-dioxa-10-azahexacyclo[10.8.2.01,13.03,8.09,13.015,20]docosa-3(8),4,6,15,17,19-hexaene-11,11-dicarboxylate
PubChem CID139187813
Molecular FormulaC32H24Br2F3NO8
Molecular Weight767.35 g/mol
Exact Mass764.98
IUPAC Namediethyl (1S,9S,12R,13S,22S)-6-bromo-12-(4-bromophenyl)-22-hydroxy-14-oxo-22-(trifluoromethyl)-2,21-dioxa-10-azahexacyclo[10.8.2.01,13.03,8.09,13.015,20]docosa-3(8),4,6,15,17,19-hexaene-11,11-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H]2c3cc(Br)ccc3O[C@@]34O[C@](O)(C(F)(F)F)[C@]1(c1ccc(Br)cc1)[C@@]23C(=O)c1ccccc14
InChIInChI=1S/C32H24Br2F3NO8/c1-3-43-25(40)28(26(41)44-4-2)29(16-9-11-17(33)12-10-16)27-23(38-28)20-15-18(34)13-14-22(20)45-30(27,46-31(29,42)32(35,36)37)21-8-6-5-7-19(21)24(27)39/h5-15,23,38,42H,3-4H2,1-2H3/t23-,27-,29+,30-,31-/m0/s1
InChIKeyTZSZJHOIXCYJRE-YOLWCIBFSA-N
XLogP5.37
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.35
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (1S,9S,12R,13S,22S)-6-bromo-12-(4-bromophenyl)-22-hydroxy-14-oxo-22-(trifluoromethyl)-2,21-dioxa-10-azahexacyclo[10.8.2.01,13.03,8.09,13.015,20]docosa-3(8),4,6,15,17,19-hexaene-11,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,9S,12R,13S,22S)-6-bromo-12-(4-bromophenyl)-22-hydroxy-14-oxo-22-(trifluoromethyl)-2,21-dioxa-10-azahexacyclo[10.8.2.01,13.03,8.09,13.015,20]docosa-3(8),4,6,15,17,19-hexaene-11,11-dicarboxylate?
The IUPAC name of diethyl (1S,9S,12R,13S,22S)-6-bromo-12-(4-bromophenyl)-22-hydroxy-14-oxo-22-(trifluoromethyl)-2,21-dioxa-10-azahexacyclo[10.8.2.01,13.03,8.09,13.015,20]docosa-3(8),4,6,15,17,19-hexaene-11,11-dicarboxylate (CID 139187813) is diethyl (1S,9S,12R,13S,22S)-6-bromo-12-(4-bromophenyl)-22-hydroxy-14-oxo-22-(trifluoromethyl)-2,21-dioxa-10-azahexacyclo[10.8.2.01,13.03,8.09,13.015,20]docosa-3(8),4,6,15,17,19-hexaene-11,11-dicarboxylate.
What is the SMILES notation for diethyl (1S,9S,12R,13S,22S)-6-bromo-12-(4-bromophenyl)-22-hydroxy-14-oxo-22-(trifluoromethyl)-2,21-dioxa-10-azahexacyclo[10.8.2.01,13.03,8.09,13.015,20]docosa-3(8),4,6,15,17,19-hexaene-11,11-dicarboxylate?
The canonical SMILES for diethyl (1S,9S,12R,13S,22S)-6-bromo-12-(4-bromophenyl)-22-hydroxy-14-oxo-22-(trifluoromethyl)-2,21-dioxa-10-azahexacyclo[10.8.2.01,13.03,8.09,13.015,20]docosa-3(8),4,6,15,17,19-hexaene-11,11-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N[C@H]2c3cc(Br)ccc3O[C@@]34O[C@](O)(C(F)(F)F)[C@]1(c1ccc(Br)cc1)[C@@]23C(=O)c1ccccc14.
What is the InChIKey of diethyl (1S,9S,12R,13S,22S)-6-bromo-12-(4-bromophenyl)-22-hydroxy-14-oxo-22-(trifluoromethyl)-2,21-dioxa-10-azahexacyclo[10.8.2.01,13.03,8.09,13.015,20]docosa-3(8),4,6,15,17,19-hexaene-11,11-dicarboxylate?
The InChIKey is TZSZJHOIXCYJRE-YOLWCIBFSA-N. The full InChI is InChI=1S/C32H24Br2F3NO8/c1-3-43-25(40)28(26(41)44-4-2)29(16-9-11-17(33)12-10-16)27-23(38-28)20-15-18(34)13-14-22(20)45-30(27,46-31(29,42)32(35,36)37)21-8-6-5-7-19(21)24(27)39/h5-15,23,38,42H,3-4H2,1-2H3/t23-,27-,29+,30-,31-/m0/s1.
What are the key properties of diethyl (1S,9S,12R,13S,22S)-6-bromo-12-(4-bromophenyl)-22-hydroxy-14-oxo-22-(trifluoromethyl)-2,21-dioxa-10-azahexacyclo[10.8.2.01,13.03,8.09,13.015,20]docosa-3(8),4,6,15,17,19-hexaene-11,11-dicarboxylate?
diethyl (1S,9S,12R,13S,22S)-6-bromo-12-(4-bromophenyl)-22-hydroxy-14-oxo-22-(trifluoromethyl)-2,21-dioxa-10-azahexacyclo[10.8.2.01,13.03,8.09,13.015,20]docosa-3(8),4,6,15,17,19-hexaene-11,11-dicarboxylate has a molecular weight of 767.35 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,9S,12R,13S,22S)-6-bromo-12-(4-bromophenyl)-22-hydroxy-14-oxo-22-(trifluoromethyl)-2,21-dioxa-10-azahexacyclo[10.8.2.01,13.03,8.09,13.015,20]docosa-3(8),4,6,15,17,19-hexaene-11,11-dicarboxylate is sourced from PubChem (CID 139187813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).