(12Z,25E)-5,16,21,32,36-pentabromo-29-hydroxy-4,20-dimethoxy-12,25-bis(methoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione

C38H35Br5N4O9 — CID 44567113

IUPAC(12Z,25E)-5,16,21,32,36-pentabromo-29-hydroxy-4,20-dimethoxy-12,25-bis(methoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione
SMILESCO/N=C1/Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2OC)C/C(=N\OC)C(=O)NCC(O)c2ccc(c(Br)c2)Oc2cc(cc(Br)c2OC)CCNC1=O
InChIInChI=1S/C38H35Br5N4O9/c1-51-35-26(42)9-19-7-8-44-37(49)28(46-53-3)13-20-10-24(40)34(25(41)11-20)56-33-16-21(12-27(43)36(33)52-2)14-29(47-54-4)38(50)45-18-30(48)22-5-6-31(23(39)17-22)55-32(35)15-19/h5-6,9-12,15-17,30,48H,7-8,13-14,18H2,1-4H3,(H,44,49)(H,45,50)/b46-28-,47-29+
InChIKeyIVJUBYZXZVYIOY-PTPKFGMMSA-N
MW1091.24 g/mol
LogP8.71
Rot. Bonds4

About (12Z,25E)-5,16,21,32,36-pentabromo-29-hydroxy-4,20-dimethoxy-12,25-bis(methoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione

(12Z,25E)-5,16,21,32,36-pentabromo-29-hydroxy-4,20-dimethoxy-12,25-bis(methoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione (PubChem CID 44567113) has the molecular formula C38H35Br5N4O9 and a molecular weight of 1091.24 g/mol. Its IUPAC name is (12Z,25E)-5,16,21,32,36-pentabromo-29-hydroxy-4,20-dimethoxy-12,25-bis(methoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione.

Molecular Properties

Compound Name(12Z,25E)-5,16,21,32,36-pentabromo-29-hydroxy-4,20-dimethoxy-12,25-bis(methoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione
PubChem CID44567113
Molecular FormulaC38H35Br5N4O9
Molecular Weight1091.24 g/mol
Exact Mass1085.83
IUPAC Name(12Z,25E)-5,16,21,32,36-pentabromo-29-hydroxy-4,20-dimethoxy-12,25-bis(methoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione
SMILESCO/N=C1/Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2OC)C/C(=N\OC)C(=O)NCC(O)c2ccc(c(Br)c2)Oc2cc(cc(Br)c2OC)CCNC1=O
InChIInChI=1S/C38H35Br5N4O9/c1-51-35-26(42)9-19-7-8-44-37(49)28(46-53-3)13-20-10-24(40)34(25(41)11-20)56-33-16-21(12-27(43)36(33)52-2)14-29(47-54-4)38(50)45-18-30(48)22-5-6-31(23(39)17-22)55-32(35)15-19/h5-6,9-12,15-17,30,48H,7-8,13-14,18H2,1-4H3,(H,44,49)(H,45,50)/b46-28-,47-29+
InChIKeyIVJUBYZXZVYIOY-PTPKFGMMSA-N
XLogP8.71
TPSA158.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.24
LogP ≤ 58.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (12Z,25E)-5,16,21,32,36-pentabromo-29-hydroxy-4,20-dimethoxy-12,25-bis(methoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12Z,25E)-5,16,21,32,36-pentabromo-29-hydroxy-4,20-dimethoxy-12,25-bis(methoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione?
The IUPAC name of (12Z,25E)-5,16,21,32,36-pentabromo-29-hydroxy-4,20-dimethoxy-12,25-bis(methoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione (CID 44567113) is (12Z,25E)-5,16,21,32,36-pentabromo-29-hydroxy-4,20-dimethoxy-12,25-bis(methoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione.
What is the SMILES notation for (12Z,25E)-5,16,21,32,36-pentabromo-29-hydroxy-4,20-dimethoxy-12,25-bis(methoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione?
The canonical SMILES for (12Z,25E)-5,16,21,32,36-pentabromo-29-hydroxy-4,20-dimethoxy-12,25-bis(methoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione is CO/N=C1/Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2OC)C/C(=N\OC)C(=O)NCC(O)c2ccc(c(Br)c2)Oc2cc(cc(Br)c2OC)CCNC1=O.
What is the InChIKey of (12Z,25E)-5,16,21,32,36-pentabromo-29-hydroxy-4,20-dimethoxy-12,25-bis(methoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione?
The InChIKey is IVJUBYZXZVYIOY-PTPKFGMMSA-N. The full InChI is InChI=1S/C38H35Br5N4O9/c1-51-35-26(42)9-19-7-8-44-37(49)28(46-53-3)13-20-10-24(40)34(25(41)11-20)56-33-16-21(12-27(43)36(33)52-2)14-29(47-54-4)38(50)45-18-30(48)22-5-6-31(23(39)17-22)55-32(35)15-19/h5-6,9-12,15-17,30,48H,7-8,13-14,18H2,1-4H3,(H,44,49)(H,45,50)/b46-28-,47-29+.
What are the key properties of (12Z,25E)-5,16,21,32,36-pentabromo-29-hydroxy-4,20-dimethoxy-12,25-bis(methoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione?
(12Z,25E)-5,16,21,32,36-pentabromo-29-hydroxy-4,20-dimethoxy-12,25-bis(methoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione has a molecular weight of 1091.24 g/mol, XLogP of 8.71, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z,25E)-5,16,21,32,36-pentabromo-29-hydroxy-4,20-dimethoxy-12,25-bis(methoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione is sourced from PubChem (CID 44567113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).