sodium [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] hydrogen phosphate

C23H34NaO8P — CID 45380221

IUPACsodium [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] hydrogen phosphate
SMILESCCCCC/C=C/C=C\C=C/[C@H](O)[C@H](C)[C@H](C/C=C/[C@@H]1OC(=O)C=C[C@@H]1O)OP(=O)([O-])O.[Na+]
InChIInChI=1S/C23H35O8P.Na/c1-3-4-5-6-7-8-9-10-11-13-19(24)18(2)21(31-32(27,28)29)14-12-15-22-20(25)16-17-23(26)30-22;/h7-13,15-22,24-25H,3-6,14H2,1-2H3,(H2,27,28,29);/q;+1/p-1/b8-7+,10-9-,13-11-,15-12+;/t18-,19-,20-,21-,22-;/m0./s1
InChIKeyKLPJUUCINBGPOY-CRKRICINSA-M
MW492.48 g/mol
LogP-0.13
Rot. Bonds14

About sodium [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] hydrogen phosphate

sodium [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] hydrogen phosphate (PubChem CID 45380221) has the molecular formula C23H34NaO8P and a molecular weight of 492.48 g/mol. Its IUPAC name is sodium [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] hydrogen phosphate.

Molecular Properties

Compound Namesodium [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] hydrogen phosphate
PubChem CID45380221
Molecular FormulaC23H34NaO8P
Molecular Weight492.48 g/mol
Exact Mass492.19
IUPAC Namesodium [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] hydrogen phosphate
SMILESCCCCC/C=C/C=C\C=C/[C@H](O)[C@H](C)[C@H](C/C=C/[C@@H]1OC(=O)C=C[C@@H]1O)OP(=O)([O-])O.[Na+]
InChIInChI=1S/C23H35O8P.Na/c1-3-4-5-6-7-8-9-10-11-13-19(24)18(2)21(31-32(27,28)29)14-12-15-22-20(25)16-17-23(26)30-22;/h7-13,15-22,24-25H,3-6,14H2,1-2H3,(H2,27,28,29);/q;+1/p-1/b8-7+,10-9-,13-11-,15-12+;/t18-,19-,20-,21-,22-;/m0./s1
InChIKeyKLPJUUCINBGPOY-CRKRICINSA-M
XLogP-0.13
TPSA136.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze sodium [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] hydrogen phosphate?
The IUPAC name of sodium [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] hydrogen phosphate (CID 45380221) is sodium [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] hydrogen phosphate.
What is the SMILES notation for sodium [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] hydrogen phosphate?
The canonical SMILES for sodium [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] hydrogen phosphate is CCCCC/C=C/C=C\C=C/[C@H](O)[C@H](C)[C@H](C/C=C/[C@@H]1OC(=O)C=C[C@@H]1O)OP(=O)([O-])O.[Na+].
What is the InChIKey of sodium [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] hydrogen phosphate?
The InChIKey is KLPJUUCINBGPOY-CRKRICINSA-M. The full InChI is InChI=1S/C23H35O8P.Na/c1-3-4-5-6-7-8-9-10-11-13-19(24)18(2)21(31-32(27,28)29)14-12-15-22-20(25)16-17-23(26)30-22;/h7-13,15-22,24-25H,3-6,14H2,1-2H3,(H2,27,28,29);/q;+1/p-1/b8-7+,10-9-,13-11-,15-12+;/t18-,19-,20-,21-,22-;/m0./s1.
What are the key properties of sodium [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] hydrogen phosphate?
sodium [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] hydrogen phosphate has a molecular weight of 492.48 g/mol, XLogP of -0.13, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] hydrogen phosphate is sourced from PubChem (CID 45380221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).