(12E,25Z)-5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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

C34H28Br4N4O8 — CID 102213942

IUPAC(12E,25Z)-5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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
SMILESO=C1NCCc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)C/C1=N/O
InChIInChI=1S/C34H28Br4N4O8/c35-21-9-17-1-3-27(21)49-29-15-19(11-23(37)31(29)43)6-8-40-33(45)25(41-47)13-18-2-4-28(22(36)10-18)50-30-16-20(12-24(38)32(30)44)14-26(42-48)34(46)39-7-5-17/h1-4,9-12,15-16,43-44,47-48H,5-8,13-14H2,(H,39,46)(H,40,45)/b41-25+,42-26-
InChIKeyXNURAFAZUGIXOZ-OOGRQSFXSA-N
MW940.23 g/mol
LogP7.51
Rot. Bonds

About (12E,25Z)-5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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

(12E,25Z)-5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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 102213942) has the molecular formula C34H28Br4N4O8 and a molecular weight of 940.23 g/mol. Its IUPAC name is (12E,25Z)-5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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(12E,25Z)-5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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 CID102213942
Molecular FormulaC34H28Br4N4O8
Molecular Weight940.23 g/mol
Exact Mass935.86
IUPAC Name(12E,25Z)-5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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
SMILESO=C1NCCc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)C/C1=N/O
InChIInChI=1S/C34H28Br4N4O8/c35-21-9-17-1-3-27(21)49-29-15-19(11-23(37)31(29)43)6-8-40-33(45)25(41-47)13-18-2-4-28(22(36)10-18)50-30-16-20(12-24(38)32(30)44)14-26(42-48)34(46)39-7-5-17/h1-4,9-12,15-16,43-44,47-48H,5-8,13-14H2,(H,39,46)(H,40,45)/b41-25+,42-26-
InChIKeyXNURAFAZUGIXOZ-OOGRQSFXSA-N
XLogP7.51
TPSA182.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.23
LogP ≤ 57.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (12E,25Z)-5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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 (12E,25Z)-5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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 (12E,25Z)-5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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 102213942) is (12E,25Z)-5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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 (12E,25Z)-5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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 (12E,25Z)-5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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 O=C1NCCc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)C/C1=N/O.
What is the InChIKey of (12E,25Z)-5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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 XNURAFAZUGIXOZ-OOGRQSFXSA-N. The full InChI is InChI=1S/C34H28Br4N4O8/c35-21-9-17-1-3-27(21)49-29-15-19(11-23(37)31(29)43)6-8-40-33(45)25(41-47)13-18-2-4-28(22(36)10-18)50-30-16-20(12-24(38)32(30)44)14-26(42-48)34(46)39-7-5-17/h1-4,9-12,15-16,43-44,47-48H,5-8,13-14H2,(H,39,46)(H,40,45)/b41-25+,42-26-.
What are the key properties of (12E,25Z)-5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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?
(12E,25Z)-5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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 940.23 g/mol, XLogP of 7.51, 0 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12E,25Z)-5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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 102213942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).