disodium;[(16E,27E)-4,12,31-tribromo-8-carboxy-11-hydroxy-16,27-bis(hydroxyimino)-32-oxido-17,26-dioxo-9-oxa-21,22-dithia-18,25-diazatetracyclo[27.3.1.12,6.110,14]pentatriaconta-1(32),2,4,6(35),7,10,12,14(34),29(33),30-decaen-3-yl] sulfate

C31H25Br3N4Na2O13S3 — CID 54688702

IUPACdisodium;[(16E,27E)-4,12,31-tribromo-8-carboxy-11-hydroxy-16,27-bis(hydroxyimino)-32-oxido-17,26-dioxo-9-oxa-21,22-dithia-18,25-diazatetracyclo[27.3.1.12,6.110,14]pentatriaconta-1(32),2,4,6(35),7,10,12,14(34),29(33),30-decaen-3-yl] sulfate
SMILESO=C(O)C1=Cc2cc(Br)c(OS(=O)(=O)[O-])c(c2)-c2cc(cc(Br)c2[O-])C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)O1.[Na+].[Na+]
InChIInChI=1S/C31H27Br3N4O13S3.2Na/c32-19-7-14-5-17(26(19)39)18-6-15(9-21(34)28(18)51-54(47,48)49)13-25(31(43)44)50-24-12-16(8-20(33)27(24)40)11-23(38-46)30(42)36-2-4-53-52-3-1-35-29(41)22(10-14)37-45;;/h5-9,12-13,39-40,45-46H,1-4,10-11H2,(H,35,41)(H,36,42)(H,43,44)(H,47,48,49);;/q;2*+1/p-2/b25-13?,37-22+,38-23+;;
InChIKeyZVVBMBHQOILMOH-GIIVLTNDSA-L
MW1043.45 g/mol
LogP-1.86
Rot. Bonds3

About disodium;[(16E,27E)-4,12,31-tribromo-8-carboxy-11-hydroxy-16,27-bis(hydroxyimino)-32-oxido-17,26-dioxo-9-oxa-21,22-dithia-18,25-diazatetracyclo[27.3.1.12,6.110,14]pentatriaconta-1(32),2,4,6(35),7,10,12,14(34),29(33),30-decaen-3-yl] sulfate

disodium;[(16E,27E)-4,12,31-tribromo-8-carboxy-11-hydroxy-16,27-bis(hydroxyimino)-32-oxido-17,26-dioxo-9-oxa-21,22-dithia-18,25-diazatetracyclo[27.3.1.12,6.110,14]pentatriaconta-1(32),2,4,6(35),7,10,12,14(34),29(33),30-decaen-3-yl] sulfate (PubChem CID 54688702) has the molecular formula C31H25Br3N4Na2O13S3 and a molecular weight of 1043.45 g/mol. Its IUPAC name is disodium;[(16E,27E)-4,12,31-tribromo-8-carboxy-11-hydroxy-16,27-bis(hydroxyimino)-32-oxido-17,26-dioxo-9-oxa-21,22-dithia-18,25-diazatetracyclo[27.3.1.12,6.110,14]pentatriaconta-1(32),2,4,6(35),7,10,12,14(34),29(33),30-decaen-3-yl] sulfate.

Molecular Properties

Compound Namedisodium;[(16E,27E)-4,12,31-tribromo-8-carboxy-11-hydroxy-16,27-bis(hydroxyimino)-32-oxido-17,26-dioxo-9-oxa-21,22-dithia-18,25-diazatetracyclo[27.3.1.12,6.110,14]pentatriaconta-1(32),2,4,6(35),7,10,12,14(34),29(33),30-decaen-3-yl] sulfate
PubChem CID54688702
Molecular FormulaC31H25Br3N4Na2O13S3
Molecular Weight1043.45 g/mol
Exact Mass1039.79
IUPAC Namedisodium;[(16E,27E)-4,12,31-tribromo-8-carboxy-11-hydroxy-16,27-bis(hydroxyimino)-32-oxido-17,26-dioxo-9-oxa-21,22-dithia-18,25-diazatetracyclo[27.3.1.12,6.110,14]pentatriaconta-1(32),2,4,6(35),7,10,12,14(34),29(33),30-decaen-3-yl] sulfate
SMILESO=C(O)C1=Cc2cc(Br)c(OS(=O)(=O)[O-])c(c2)-c2cc(cc(Br)c2[O-])C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)O1.[Na+].[Na+]
InChIInChI=1S/C31H27Br3N4O13S3.2Na/c32-19-7-14-5-17(26(19)39)18-6-15(9-21(34)28(18)51-54(47,48)49)13-25(31(43)44)50-24-12-16(8-20(33)27(24)40)11-23(38-46)30(42)36-2-4-53-52-3-1-35-29(41)22(10-14)37-45;;/h5-9,12-13,39-40,45-46H,1-4,10-11H2,(H,35,41)(H,36,42)(H,43,44)(H,47,48,49);;/q;2*+1/p-2/b25-13?,37-22+,38-23+;;
InChIKeyZVVBMBHQOILMOH-GIIVLTNDSA-L
XLogP-1.86
TPSA279.63 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.45
LogP ≤ 5-1.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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 disodium;[(16E,27E)-4,12,31-tribromo-8-carboxy-11-hydroxy-16,27-bis(hydroxyimino)-32-oxido-17,26-dioxo-9-oxa-21,22-dithia-18,25-diazatetracyclo[27.3.1.12,6.110,14]pentatriaconta-1(32),2,4,6(35),7,10,12,14(34),29(33),30-decaen-3-yl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;[(16E,27E)-4,12,31-tribromo-8-carboxy-11-hydroxy-16,27-bis(hydroxyimino)-32-oxido-17,26-dioxo-9-oxa-21,22-dithia-18,25-diazatetracyclo[27.3.1.12,6.110,14]pentatriaconta-1(32),2,4,6(35),7,10,12,14(34),29(33),30-decaen-3-yl] sulfate?
The IUPAC name of disodium;[(16E,27E)-4,12,31-tribromo-8-carboxy-11-hydroxy-16,27-bis(hydroxyimino)-32-oxido-17,26-dioxo-9-oxa-21,22-dithia-18,25-diazatetracyclo[27.3.1.12,6.110,14]pentatriaconta-1(32),2,4,6(35),7,10,12,14(34),29(33),30-decaen-3-yl] sulfate (CID 54688702) is disodium;[(16E,27E)-4,12,31-tribromo-8-carboxy-11-hydroxy-16,27-bis(hydroxyimino)-32-oxido-17,26-dioxo-9-oxa-21,22-dithia-18,25-diazatetracyclo[27.3.1.12,6.110,14]pentatriaconta-1(32),2,4,6(35),7,10,12,14(34),29(33),30-decaen-3-yl] sulfate.
What is the SMILES notation for disodium;[(16E,27E)-4,12,31-tribromo-8-carboxy-11-hydroxy-16,27-bis(hydroxyimino)-32-oxido-17,26-dioxo-9-oxa-21,22-dithia-18,25-diazatetracyclo[27.3.1.12,6.110,14]pentatriaconta-1(32),2,4,6(35),7,10,12,14(34),29(33),30-decaen-3-yl] sulfate?
The canonical SMILES for disodium;[(16E,27E)-4,12,31-tribromo-8-carboxy-11-hydroxy-16,27-bis(hydroxyimino)-32-oxido-17,26-dioxo-9-oxa-21,22-dithia-18,25-diazatetracyclo[27.3.1.12,6.110,14]pentatriaconta-1(32),2,4,6(35),7,10,12,14(34),29(33),30-decaen-3-yl] sulfate is O=C(O)C1=Cc2cc(Br)c(OS(=O)(=O)[O-])c(c2)-c2cc(cc(Br)c2[O-])C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)O1.[Na+].[Na+].
What is the InChIKey of disodium;[(16E,27E)-4,12,31-tribromo-8-carboxy-11-hydroxy-16,27-bis(hydroxyimino)-32-oxido-17,26-dioxo-9-oxa-21,22-dithia-18,25-diazatetracyclo[27.3.1.12,6.110,14]pentatriaconta-1(32),2,4,6(35),7,10,12,14(34),29(33),30-decaen-3-yl] sulfate?
The InChIKey is ZVVBMBHQOILMOH-GIIVLTNDSA-L. The full InChI is InChI=1S/C31H27Br3N4O13S3.2Na/c32-19-7-14-5-17(26(19)39)18-6-15(9-21(34)28(18)51-54(47,48)49)13-25(31(43)44)50-24-12-16(8-20(33)27(24)40)11-23(38-46)30(42)36-2-4-53-52-3-1-35-29(41)22(10-14)37-45;;/h5-9,12-13,39-40,45-46H,1-4,10-11H2,(H,35,41)(H,36,42)(H,43,44)(H,47,48,49);;/q;2*+1/p-2/b25-13?,37-22+,38-23+;;.
What are the key properties of disodium;[(16E,27E)-4,12,31-tribromo-8-carboxy-11-hydroxy-16,27-bis(hydroxyimino)-32-oxido-17,26-dioxo-9-oxa-21,22-dithia-18,25-diazatetracyclo[27.3.1.12,6.110,14]pentatriaconta-1(32),2,4,6(35),7,10,12,14(34),29(33),30-decaen-3-yl] sulfate?
disodium;[(16E,27E)-4,12,31-tribromo-8-carboxy-11-hydroxy-16,27-bis(hydroxyimino)-32-oxido-17,26-dioxo-9-oxa-21,22-dithia-18,25-diazatetracyclo[27.3.1.12,6.110,14]pentatriaconta-1(32),2,4,6(35),7,10,12,14(34),29(33),30-decaen-3-yl] sulfate has a molecular weight of 1043.45 g/mol, XLogP of -1.86, 3 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(16E,27E)-4,12,31-tribromo-8-carboxy-11-hydroxy-16,27-bis(hydroxyimino)-32-oxido-17,26-dioxo-9-oxa-21,22-dithia-18,25-diazatetracyclo[27.3.1.12,6.110,14]pentatriaconta-1(32),2,4,6(35),7,10,12,14(34),29(33),30-decaen-3-yl] sulfate is sourced from PubChem (CID 54688702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).