sodium [(7E,16E,27E)-4,12,31-tribromo-8-carboxy-11,32-dihydroxy-16,27-bis(hydroxyimino)-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

C31H26Br3N4NaO13S3 — CID 23710071

About sodium [(7E,16E,27E)-4,12,31-tribromo-8-carboxy-11,32-dihydroxy-16,27-bis(hydroxyimino)-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

sodium [(7E,16E,27E)-4,12,31-tribromo-8-carboxy-11,32-dihydroxy-16,27-bis(hydroxyimino)-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 23710071) has the molecular formula C31H26Br3N4NaO13S3 and a molecular weight of 1021.47 g/mol. Its IUPAC name is sodium [(7E,16E,27E)-4,12,31-tribromo-8-carboxy-11,32-dihydroxy-16,27-bis(hydroxyimino)-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 Name: sodium [(7E,16E,27E)-4,12,31-tribromo-8-carboxy-11,32-dihydroxy-16,27-bis(hydroxyimino)-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: 23710071
• Molecular Formula: C31H26Br3N4NaO13S3
• Molecular Weight: 1021.47 g/mol
• Exact Mass: 1017.81
• IUPAC Name: sodium [(7E,16E,27E)-4,12,31-tribromo-8-carboxy-11,32-dihydroxy-16,27-bis(hydroxyimino)-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
• SMILES: O=C(O)/C1=C\c2cc(Br)c(OS(=O)(=O)[O-])c(c2)-c2cc(cc(Br)c2O)C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)O1.[Na+]
• InChI: InChI=1S/C31H27Br3N4O13S3.Na/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;+1/p-1/b25-13+,37-22+,38-23+
• InChIKey: SPVBXNVKCBWXSV-KNJZSCHWSA-M
• XLogP: 1.77
• TPSA: 276.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.47
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of sodium [(7E,16E,27E)-4,12,31-tribromo-8-carboxy-11,32-dihydroxy-16,27-bis(hydroxyimino)-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 sodium [(7E,16E,27E)-4,12,31-tribromo-8-carboxy-11,32-dihydroxy-16,27-bis(hydroxyimino)-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 23710071) is sodium [(7E,16E,27E)-4,12,31-tribromo-8-carboxy-11,32-dihydroxy-16,27-bis(hydroxyimino)-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 sodium [(7E,16E,27E)-4,12,31-tribromo-8-carboxy-11,32-dihydroxy-16,27-bis(hydroxyimino)-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 sodium [(7E,16E,27E)-4,12,31-tribromo-8-carboxy-11,32-dihydroxy-16,27-bis(hydroxyimino)-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=C\c2cc(Br)c(OS(=O)(=O)[O-])c(c2)-c2cc(cc(Br)c2O)C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)O1.[Na+].

What is the InChIKey of sodium [(7E,16E,27E)-4,12,31-tribromo-8-carboxy-11,32-dihydroxy-16,27-bis(hydroxyimino)-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 SPVBXNVKCBWXSV-KNJZSCHWSA-M. The full InChI is InChI=1S/C31H27Br3N4O13S3.Na/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;+1/p-1/b25-13+,37-22+,38-23+;.

What are the key properties of sodium [(7E,16E,27E)-4,12,31-tribromo-8-carboxy-11,32-dihydroxy-16,27-bis(hydroxyimino)-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?

sodium [(7E,16E,27E)-4,12,31-tribromo-8-carboxy-11,32-dihydroxy-16,27-bis(hydroxyimino)-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 1021.47 g/mol, XLogP of 1.77, 3 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(7E,16E,27E)-4,12,31-tribromo-8-carboxy-11,32-dihydroxy-16,27-bis(hydroxyimino)-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 23710071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).