sodium;11-bromo-1-hydroxyundeca-6,9-diyn-2-one;deca-6,9-diyn-1-ol;hydroxyazanide;(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid;methyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate;methyl 20-hydroxyicosa-5,8,11,14-tetraynoate

C83H121BrNNaO13 — CID 159019108

IUPACsodium;11-bromo-1-hydroxyundeca-6,9-diyn-2-one;deca-6,9-diyn-1-ol;hydroxyazanide;(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid;methyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate;methyl 20-hydroxyicosa-5,8,11,14-tetraynoate
SMILESC#CCC#CCCCCCO.COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO.COC(=O)CCCC#CCC#CCC#CCC#CCCCCCO.O=C(CO)CCCC#CCC#CCBr.O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO.[NH-]O.[Na+]
InChIInChI=1S/C21H34O3.C21H26O3.C20H32O3.C11H13BrO2.C10H14O.H2NO.Na/c2*1-24-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22;21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23;12-9-7-5-3-1-2-4-6-8-11(14)10-13;1-2-3-4-5-6-7-8-9-10-11;1-2;/h2,4-5,7-8,10-11,13,22H,3,6,9,12,14-20H2,1H3;22H,3,6,9,12,14-20H2,1H3;1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23);13H,3-4,6,8-10H2;1,11H,3,6-10H2;1-2H;/q;;;;;-1;+1/b4-2-,7-5-,10-8-,13-11-;;3-1-,6-4-,9-7-,12-10-;;;;
InChIKeyJTLRYDQCXIDLTP-RWOMVRINSA-N
MW1443.77 g/mol
LogP14.04
Rot. Bonds45

About sodium;11-bromo-1-hydroxyundeca-6,9-diyn-2-one;deca-6,9-diyn-1-ol;hydroxyazanide;(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid;methyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate;methyl 20-hydroxyicosa-5,8,11,14-tetraynoate

sodium;11-bromo-1-hydroxyundeca-6,9-diyn-2-one;deca-6,9-diyn-1-ol;hydroxyazanide;(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid;methyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate;methyl 20-hydroxyicosa-5,8,11,14-tetraynoate (PubChem CID 159019108) has the molecular formula C83H121BrNNaO13 and a molecular weight of 1443.77 g/mol. Its IUPAC name is sodium;11-bromo-1-hydroxyundeca-6,9-diyn-2-one;deca-6,9-diyn-1-ol;hydroxyazanide;(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid;methyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate;methyl 20-hydroxyicosa-5,8,11,14-tetraynoate.

Molecular Properties

Compound Namesodium;11-bromo-1-hydroxyundeca-6,9-diyn-2-one;deca-6,9-diyn-1-ol;hydroxyazanide;(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid;methyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate;methyl 20-hydroxyicosa-5,8,11,14-tetraynoate
PubChem CID159019108
Molecular FormulaC83H121BrNNaO13
Molecular Weight1443.77 g/mol
Exact Mass1441.79
IUPAC Namesodium;11-bromo-1-hydroxyundeca-6,9-diyn-2-one;deca-6,9-diyn-1-ol;hydroxyazanide;(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid;methyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate;methyl 20-hydroxyicosa-5,8,11,14-tetraynoate
SMILESC#CCC#CCCCCCO.COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO.COC(=O)CCCC#CCC#CCC#CCC#CCCCCCO.O=C(CO)CCCC#CCC#CCBr.O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO.[NH-]O.[Na+]
InChIInChI=1S/C21H34O3.C21H26O3.C20H32O3.C11H13BrO2.C10H14O.H2NO.Na/c2*1-24-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22;21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23;12-9-7-5-3-1-2-4-6-8-11(14)10-13;1-2-3-4-5-6-7-8-9-10-11;1-2;/h2,4-5,7-8,10-11,13,22H,3,6,9,12,14-20H2,1H3;22H,3,6,9,12,14-20H2,1H3;1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23);13H,3-4,6,8-10H2;1,11H,3,6-10H2;1-2H;/q;;;;;-1;+1/b4-2-,7-5-,10-8-,13-11-;;3-1-,6-4-,9-7-,12-10-;;;;
InChIKeyJTLRYDQCXIDLTP-RWOMVRINSA-N
XLogP14.04
TPSA252.15 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds45
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001443.77
LogP ≤ 514.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze sodium;11-bromo-1-hydroxyundeca-6,9-diyn-2-one;deca-6,9-diyn-1-ol;hydroxyazanide;(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid;methyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate;methyl 20-hydroxyicosa-5,8,11,14-tetraynoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of sodium;11-bromo-1-hydroxyundeca-6,9-diyn-2-one;deca-6,9-diyn-1-ol;hydroxyazanide;(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid;methyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate;methyl 20-hydroxyicosa-5,8,11,14-tetraynoate?
The IUPAC name of sodium;11-bromo-1-hydroxyundeca-6,9-diyn-2-one;deca-6,9-diyn-1-ol;hydroxyazanide;(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid;methyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate;methyl 20-hydroxyicosa-5,8,11,14-tetraynoate (CID 159019108) is sodium;11-bromo-1-hydroxyundeca-6,9-diyn-2-one;deca-6,9-diyn-1-ol;hydroxyazanide;(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid;methyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate;methyl 20-hydroxyicosa-5,8,11,14-tetraynoate.
What is the SMILES notation for sodium;11-bromo-1-hydroxyundeca-6,9-diyn-2-one;deca-6,9-diyn-1-ol;hydroxyazanide;(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid;methyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate;methyl 20-hydroxyicosa-5,8,11,14-tetraynoate?
The canonical SMILES for sodium;11-bromo-1-hydroxyundeca-6,9-diyn-2-one;deca-6,9-diyn-1-ol;hydroxyazanide;(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid;methyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate;methyl 20-hydroxyicosa-5,8,11,14-tetraynoate is C#CCC#CCCCCCO.COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO.COC(=O)CCCC#CCC#CCC#CCC#CCCCCCO.O=C(CO)CCCC#CCC#CCBr.O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO.[NH-]O.[Na+].
What is the InChIKey of sodium;11-bromo-1-hydroxyundeca-6,9-diyn-2-one;deca-6,9-diyn-1-ol;hydroxyazanide;(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid;methyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate;methyl 20-hydroxyicosa-5,8,11,14-tetraynoate?
The InChIKey is JTLRYDQCXIDLTP-RWOMVRINSA-N. The full InChI is InChI=1S/C21H34O3.C21H26O3.C20H32O3.C11H13BrO2.C10H14O.H2NO.Na/c2*1-24-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22;21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23;12-9-7-5-3-1-2-4-6-8-11(14)10-13;1-2-3-4-5-6-7-8-9-10-11;1-2;/h2,4-5,7-8,10-11,13,22H,3,6,9,12,14-20H2,1H3;22H,3,6,9,12,14-20H2,1H3;1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23);13H,3-4,6,8-10H2;1,11H,3,6-10H2;1-2H;/q;;;;;-1;+1/b4-2-,7-5-,10-8-,13-11-;;3-1-,6-4-,9-7-,12-10-;;;;.
What are the key properties of sodium;11-bromo-1-hydroxyundeca-6,9-diyn-2-one;deca-6,9-diyn-1-ol;hydroxyazanide;(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid;methyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate;methyl 20-hydroxyicosa-5,8,11,14-tetraynoate?
sodium;11-bromo-1-hydroxyundeca-6,9-diyn-2-one;deca-6,9-diyn-1-ol;hydroxyazanide;(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid;methyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate;methyl 20-hydroxyicosa-5,8,11,14-tetraynoate has a molecular weight of 1443.77 g/mol, XLogP of 14.04, 45 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;11-bromo-1-hydroxyundeca-6,9-diyn-2-one;deca-6,9-diyn-1-ol;hydroxyazanide;(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid;methyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate;methyl 20-hydroxyicosa-5,8,11,14-tetraynoate is sourced from PubChem (CID 159019108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).