(12E,25E)-5,16,21,32,33,36-hexabromo-20-hydroxy-7-methoxy-12,25-bis(phenylmethoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3(38),5,14,16,19,21,23(35),30,33,36-undecaene-4,11,26-trione

C49H40Br6N4O9 — CID 134834242

IUPAC(12E,25E)-5,16,21,32,33,36-hexabromo-20-hydroxy-7-methoxy-12,25-bis(phenylmethoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3(38),5,14,16,19,21,23(35),30,33,36-undecaene-4,11,26-trione
SMILESCOC12C=C(Br)C(=O)C(=C1)Oc1c(Br)cc(cc1Br)CCNC(=O)/C(=N/OCc1ccccc1)Cc1cc(Br)c(O)c(c1)Oc1c(Br)cc(cc1Br)C/C(=N\OCc1ccccc1)C(=O)NCC2
InChIInChI=1S/C49H40Br6N4O9/c1-64-49-13-15-57-48(63)39(58-65-26-28-8-4-2-5-9-28)21-31-19-36(53)45(37(54)20-31)67-41-23-32(18-33(50)43(41)60)22-40(59-66-27-29-10-6-3-7-11-29)47(62)56-14-12-30-16-34(51)46(35(52)17-30)68-42(25-49)44(61)38(55)24-49/h2-11,16-20,23-25,60H,12-15,21-22,26-27H2,1H3,(H,56,62)(H,57,63)/b58-39+,59-40+
InChIKeyXIDDQQLPXCJWCV-UQWPXJIYSA-N
MW1308.30 g/mol
LogP11.62
Rot. Bonds7

About (12E,25E)-5,16,21,32,33,36-hexabromo-20-hydroxy-7-methoxy-12,25-bis(phenylmethoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3(38),5,14,16,19,21,23(35),30,33,36-undecaene-4,11,26-trione

(12E,25E)-5,16,21,32,33,36-hexabromo-20-hydroxy-7-methoxy-12,25-bis(phenylmethoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3(38),5,14,16,19,21,23(35),30,33,36-undecaene-4,11,26-trione (PubChem CID 134834242) has the molecular formula C49H40Br6N4O9 and a molecular weight of 1308.30 g/mol. Its IUPAC name is (12E,25E)-5,16,21,32,33,36-hexabromo-20-hydroxy-7-methoxy-12,25-bis(phenylmethoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3(38),5,14,16,19,21,23(35),30,33,36-undecaene-4,11,26-trione.

Molecular Properties

Compound Name(12E,25E)-5,16,21,32,33,36-hexabromo-20-hydroxy-7-methoxy-12,25-bis(phenylmethoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3(38),5,14,16,19,21,23(35),30,33,36-undecaene-4,11,26-trione
PubChem CID134834242
Molecular FormulaC49H40Br6N4O9
Molecular Weight1308.30 g/mol
Exact Mass1301.79
IUPAC Name(12E,25E)-5,16,21,32,33,36-hexabromo-20-hydroxy-7-methoxy-12,25-bis(phenylmethoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3(38),5,14,16,19,21,23(35),30,33,36-undecaene-4,11,26-trione
SMILESCOC12C=C(Br)C(=O)C(=C1)Oc1c(Br)cc(cc1Br)CCNC(=O)/C(=N/OCc1ccccc1)Cc1cc(Br)c(O)c(c1)Oc1c(Br)cc(cc1Br)C/C(=N\OCc1ccccc1)C(=O)NCC2
InChIInChI=1S/C49H40Br6N4O9/c1-64-49-13-15-57-48(63)39(58-65-26-28-8-4-2-5-9-28)21-31-19-36(53)45(37(54)20-31)67-41-23-32(18-33(50)43(41)60)22-40(59-66-27-29-10-6-3-7-11-29)47(62)56-14-12-30-16-34(51)46(35(52)17-30)68-42(25-49)44(61)38(55)24-49/h2-11,16-20,23-25,60H,12-15,21-22,26-27H2,1H3,(H,56,62)(H,57,63)/b58-39+,59-40+
InChIKeyXIDDQQLPXCJWCV-UQWPXJIYSA-N
XLogP11.62
TPSA166.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001308.30
LogP ≤ 511.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (12E,25E)-5,16,21,32,33,36-hexabromo-20-hydroxy-7-methoxy-12,25-bis(phenylmethoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3(38),5,14,16,19,21,23(35),30,33,36-undecaene-4,11,26-trione with MolForge

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Related Compounds

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CID 143230744
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CID 177456440
cesium 5,11,17,23,29,35,41-heptakis(phenylmethoxy)octacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(42),3,5,7(49),9,11,13(48),15,17,19(47),21,23,25(46),27(45),28,30,33(44),34,36,39(43),40-henicosaene-43,44,45,46,47,48,49-heptol
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Frequently Asked Questions

What is the IUPAC name of (12E,25E)-5,16,21,32,33,36-hexabromo-20-hydroxy-7-methoxy-12,25-bis(phenylmethoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3(38),5,14,16,19,21,23(35),30,33,36-undecaene-4,11,26-trione?
The IUPAC name of (12E,25E)-5,16,21,32,33,36-hexabromo-20-hydroxy-7-methoxy-12,25-bis(phenylmethoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3(38),5,14,16,19,21,23(35),30,33,36-undecaene-4,11,26-trione (CID 134834242) is (12E,25E)-5,16,21,32,33,36-hexabromo-20-hydroxy-7-methoxy-12,25-bis(phenylmethoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3(38),5,14,16,19,21,23(35),30,33,36-undecaene-4,11,26-trione.
What is the SMILES notation for (12E,25E)-5,16,21,32,33,36-hexabromo-20-hydroxy-7-methoxy-12,25-bis(phenylmethoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3(38),5,14,16,19,21,23(35),30,33,36-undecaene-4,11,26-trione?
The canonical SMILES for (12E,25E)-5,16,21,32,33,36-hexabromo-20-hydroxy-7-methoxy-12,25-bis(phenylmethoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3(38),5,14,16,19,21,23(35),30,33,36-undecaene-4,11,26-trione is COC12C=C(Br)C(=O)C(=C1)Oc1c(Br)cc(cc1Br)CCNC(=O)/C(=N/OCc1ccccc1)Cc1cc(Br)c(O)c(c1)Oc1c(Br)cc(cc1Br)C/C(=N\OCc1ccccc1)C(=O)NCC2.
What is the InChIKey of (12E,25E)-5,16,21,32,33,36-hexabromo-20-hydroxy-7-methoxy-12,25-bis(phenylmethoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3(38),5,14,16,19,21,23(35),30,33,36-undecaene-4,11,26-trione?
The InChIKey is XIDDQQLPXCJWCV-UQWPXJIYSA-N. The full InChI is InChI=1S/C49H40Br6N4O9/c1-64-49-13-15-57-48(63)39(58-65-26-28-8-4-2-5-9-28)21-31-19-36(53)45(37(54)20-31)67-41-23-32(18-33(50)43(41)60)22-40(59-66-27-29-10-6-3-7-11-29)47(62)56-14-12-30-16-34(51)46(35(52)17-30)68-42(25-49)44(61)38(55)24-49/h2-11,16-20,23-25,60H,12-15,21-22,26-27H2,1H3,(H,56,62)(H,57,63)/b58-39+,59-40+.
What are the key properties of (12E,25E)-5,16,21,32,33,36-hexabromo-20-hydroxy-7-methoxy-12,25-bis(phenylmethoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3(38),5,14,16,19,21,23(35),30,33,36-undecaene-4,11,26-trione?
(12E,25E)-5,16,21,32,33,36-hexabromo-20-hydroxy-7-methoxy-12,25-bis(phenylmethoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3(38),5,14,16,19,21,23(35),30,33,36-undecaene-4,11,26-trione has a molecular weight of 1308.30 g/mol, XLogP of 11.62, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (12E,25E)-5,16,21,32,33,36-hexabromo-20-hydroxy-7-methoxy-12,25-bis(phenylmethoxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3(38),5,14,16,19,21,23(35),30,33,36-undecaene-4,11,26-trione is sourced from PubChem (CID 134834242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).