sodium [(12E,25Z)-16,21,32-tribromo-4-hydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaen-17-yl] sulfate

C34H28Br3N4NaO11S — CID 23670898

IUPACsodium [(12E,25Z)-16,21,32-tribromo-4-hydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaen-17-yl] sulfate
SMILESO=C1NCCc2ccc(c(Br)c2)Oc2cc(ccc2O)CCNC(=O)/C(=N/O)Cc2cc(Br)c(OS(=O)(=O)[O-])c(c2)Oc2ccc(cc2Br)C/C1=N/O.[Na+]
InChIInChI=1S/C34H29Br3N4O11S.Na/c35-22-11-18-2-5-28(22)50-30-16-19(1-4-27(30)42)8-10-39-34(44)26(41-46)15-21-13-24(37)32(52-53(47,48)49)31(17-21)51-29-6-3-20(12-23(29)36)14-25(40-45)33(43)38-9-7-18;/h1-6,11-13,16-17,42,45-46H,7-10,14-15H2,(H,38,43)(H,39,44)(H,47,48,49);/q;+1/p-1/b40-25-,41-26+;
InChIKeyAMJKRQGYYNSQMO-RMWMVNJESA-M
MW963.38 g/mol
LogP2.88
Rot. Bonds2

About sodium [(12E,25Z)-16,21,32-tribromo-4-hydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaen-17-yl] sulfate

sodium [(12E,25Z)-16,21,32-tribromo-4-hydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaen-17-yl] sulfate (PubChem CID 23670898) has the molecular formula C34H28Br3N4NaO11S and a molecular weight of 963.38 g/mol. Its IUPAC name is sodium [(12E,25Z)-16,21,32-tribromo-4-hydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaen-17-yl] sulfate.

Molecular Properties

Compound Namesodium [(12E,25Z)-16,21,32-tribromo-4-hydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaen-17-yl] sulfate
PubChem CID23670898
Molecular FormulaC34H28Br3N4NaO11S
Molecular Weight963.38 g/mol
Exact Mass959.89
IUPAC Namesodium [(12E,25Z)-16,21,32-tribromo-4-hydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaen-17-yl] sulfate
SMILESO=C1NCCc2ccc(c(Br)c2)Oc2cc(ccc2O)CCNC(=O)/C(=N/O)Cc2cc(Br)c(OS(=O)(=O)[O-])c(c2)Oc2ccc(cc2Br)C/C1=N/O.[Na+]
InChIInChI=1S/C34H29Br3N4O11S.Na/c35-22-11-18-2-5-28(22)50-30-16-19(1-4-27(30)42)8-10-39-34(44)26(41-46)15-21-13-24(37)32(52-53(47,48)49)31(17-21)51-29-6-3-20(12-23(29)36)14-25(40-45)33(43)38-9-7-18;/h1-6,11-13,16-17,42,45-46H,7-10,14-15H2,(H,38,43)(H,39,44)(H,47,48,49);/q;+1/p-1/b40-25-,41-26+;
InChIKeyAMJKRQGYYNSQMO-RMWMVNJESA-M
XLogP2.88
TPSA228.50 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.38
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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

Analyze sodium [(12E,25Z)-16,21,32-tribromo-4-hydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaen-17-yl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium [(12E,25Z)-16,21,32-tribromo-4-hydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaen-17-yl] sulfate?
The IUPAC name of sodium [(12E,25Z)-16,21,32-tribromo-4-hydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaen-17-yl] sulfate (CID 23670898) is sodium [(12E,25Z)-16,21,32-tribromo-4-hydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaen-17-yl] sulfate.
What is the SMILES notation for sodium [(12E,25Z)-16,21,32-tribromo-4-hydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaen-17-yl] sulfate?
The canonical SMILES for sodium [(12E,25Z)-16,21,32-tribromo-4-hydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaen-17-yl] sulfate is O=C1NCCc2ccc(c(Br)c2)Oc2cc(ccc2O)CCNC(=O)/C(=N/O)Cc2cc(Br)c(OS(=O)(=O)[O-])c(c2)Oc2ccc(cc2Br)C/C1=N/O.[Na+].
What is the InChIKey of sodium [(12E,25Z)-16,21,32-tribromo-4-hydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaen-17-yl] sulfate?
The InChIKey is AMJKRQGYYNSQMO-RMWMVNJESA-M. The full InChI is InChI=1S/C34H29Br3N4O11S.Na/c35-22-11-18-2-5-28(22)50-30-16-19(1-4-27(30)42)8-10-39-34(44)26(41-46)15-21-13-24(37)32(52-53(47,48)49)31(17-21)51-29-6-3-20(12-23(29)36)14-25(40-45)33(43)38-9-7-18;/h1-6,11-13,16-17,42,45-46H,7-10,14-15H2,(H,38,43)(H,39,44)(H,47,48,49);/q;+1/p-1/b40-25-,41-26+;.
What are the key properties of sodium [(12E,25Z)-16,21,32-tribromo-4-hydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaen-17-yl] sulfate?
sodium [(12E,25Z)-16,21,32-tribromo-4-hydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaen-17-yl] sulfate has a molecular weight of 963.38 g/mol, XLogP of 2.88, 2 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(12E,25Z)-16,21,32-tribromo-4-hydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaen-17-yl] sulfate is sourced from PubChem (CID 23670898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).