[(12E,25E)-16,21,32,36-tetrabromo-4,13,29-trihydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-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-dodecaen-20-yl] hydrogen sulfate

C34H28Br4N4O13S — CID 46848335

IUPAC[(12E,25E)-16,21,32,36-tetrabromo-4,13,29-trihydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-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-dodecaen-20-yl] hydrogen sulfate
SMILESO=C1NCC(O)c2ccc(c(Br)c2)Oc2cc(ccc2O)CCNC(=O)/C(=N/O)C(O)c2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2OS(=O)(=O)O)C/C1=N\O
InChIInChI=1S/C34H28Br4N4O13S/c35-19-11-17-2-4-26(19)53-27-9-15(1-3-24(27)43)5-6-39-34(47)29(42-49)30(45)18-12-21(37)31(22(38)13-18)54-28-10-16(7-20(36)32(28)55-56(50,51)52)8-23(41-48)33(46)40-14-25(17)44/h1-4,7,9-13,25,30,43-45,48-49H,5-6,8,14H2,(H,39,47)(H,40,46)(H,50,51,52)/b41-23+,42-29+
InChIKeyULPCUXOFORECAE-ONZSAZKHSA-N
MW1052.30 g/mol
LogP5.97
Rot. Bonds2

About [(12E,25E)-16,21,32,36-tetrabromo-4,13,29-trihydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-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-dodecaen-20-yl] hydrogen sulfate

[(12E,25E)-16,21,32,36-tetrabromo-4,13,29-trihydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-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-dodecaen-20-yl] hydrogen sulfate (PubChem CID 46848335) has the molecular formula C34H28Br4N4O13S and a molecular weight of 1052.30 g/mol. Its IUPAC name is [(12E,25E)-16,21,32,36-tetrabromo-4,13,29-trihydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-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-dodecaen-20-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(12E,25E)-16,21,32,36-tetrabromo-4,13,29-trihydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-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-dodecaen-20-yl] hydrogen sulfate
PubChem CID46848335
Molecular FormulaC34H28Br4N4O13S
Molecular Weight1052.30 g/mol
Exact Mass1047.81
IUPAC Name[(12E,25E)-16,21,32,36-tetrabromo-4,13,29-trihydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-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-dodecaen-20-yl] hydrogen sulfate
SMILESO=C1NCC(O)c2ccc(c(Br)c2)Oc2cc(ccc2O)CCNC(=O)/C(=N/O)C(O)c2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2OS(=O)(=O)O)C/C1=N\O
InChIInChI=1S/C34H28Br4N4O13S/c35-19-11-17-2-4-26(19)53-27-9-15(1-3-24(27)43)5-6-39-34(47)29(42-49)30(45)18-12-21(37)31(22(38)13-18)54-28-10-16(7-20(36)32(28)55-56(50,51)52)8-23(41-48)33(46)40-14-25(17)44/h1-4,7,9-13,25,30,43-45,48-49H,5-6,8,14H2,(H,39,47)(H,40,46)(H,50,51,52)/b41-23+,42-29+
InChIKeyULPCUXOFORECAE-ONZSAZKHSA-N
XLogP5.97
TPSA266.13 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001052.30
LogP ≤ 55.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(12E,25E)-16,21,32,36-tetrabromo-4,13,29-trihydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-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-dodecaen-20-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(12E,25E)-16,21,32,36-tetrabromo-4,13,29-trihydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-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-dodecaen-20-yl] hydrogen sulfate?
The IUPAC name of [(12E,25E)-16,21,32,36-tetrabromo-4,13,29-trihydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-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-dodecaen-20-yl] hydrogen sulfate (CID 46848335) is [(12E,25E)-16,21,32,36-tetrabromo-4,13,29-trihydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-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-dodecaen-20-yl] hydrogen sulfate.
What is the SMILES notation for [(12E,25E)-16,21,32,36-tetrabromo-4,13,29-trihydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-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-dodecaen-20-yl] hydrogen sulfate?
The canonical SMILES for [(12E,25E)-16,21,32,36-tetrabromo-4,13,29-trihydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-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-dodecaen-20-yl] hydrogen sulfate is O=C1NCC(O)c2ccc(c(Br)c2)Oc2cc(ccc2O)CCNC(=O)/C(=N/O)C(O)c2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2OS(=O)(=O)O)C/C1=N\O.
What is the InChIKey of [(12E,25E)-16,21,32,36-tetrabromo-4,13,29-trihydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-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-dodecaen-20-yl] hydrogen sulfate?
The InChIKey is ULPCUXOFORECAE-ONZSAZKHSA-N. The full InChI is InChI=1S/C34H28Br4N4O13S/c35-19-11-17-2-4-26(19)53-27-9-15(1-3-24(27)43)5-6-39-34(47)29(42-49)30(45)18-12-21(37)31(22(38)13-18)54-28-10-16(7-20(36)32(28)55-56(50,51)52)8-23(41-48)33(46)40-14-25(17)44/h1-4,7,9-13,25,30,43-45,48-49H,5-6,8,14H2,(H,39,47)(H,40,46)(H,50,51,52)/b41-23+,42-29+.
What are the key properties of [(12E,25E)-16,21,32,36-tetrabromo-4,13,29-trihydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-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-dodecaen-20-yl] hydrogen sulfate?
[(12E,25E)-16,21,32,36-tetrabromo-4,13,29-trihydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-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-dodecaen-20-yl] hydrogen sulfate has a molecular weight of 1052.30 g/mol, XLogP of 5.97, 2 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(12E,25E)-16,21,32,36-tetrabromo-4,13,29-trihydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-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-dodecaen-20-yl] hydrogen sulfate is sourced from PubChem (CID 46848335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).