sodium [(1E,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate

C19H26NaO9P — CID 171369619

IUPACsodium [(1E,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate
SMILESC[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)C=CC=C/C=C/CO)OP(=O)([O-])O.[Na+]
InChIInChI=1S/C19H27O9P.Na/c1-19(23,12-11-16-9-7-10-18(22)27-16)17(28-29(24,25)26)14-15(21)8-5-3-2-4-6-13-20;/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,26);/q;+1/p-1/b3-2?,6-4+,8-5?,12-11+;/t15-,16+,17+,19+;/m0./s1
InChIKeyXBUIKNRVGYFSHL-FZUZGMLCSA-M
MW452.37 g/mol
LogP-2.57
Rot. Bonds11

About sodium [(1E,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate

sodium [(1E,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate (PubChem CID 171369619) has the molecular formula C19H26NaO9P and a molecular weight of 452.37 g/mol. Its IUPAC name is sodium [(1E,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate.

Molecular Properties

Compound Namesodium [(1E,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate
PubChem CID171369619
Molecular FormulaC19H26NaO9P
Molecular Weight452.37 g/mol
Exact Mass452.12
IUPAC Namesodium [(1E,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate
SMILESC[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)C=CC=C/C=C/CO)OP(=O)([O-])O.[Na+]
InChIInChI=1S/C19H27O9P.Na/c1-19(23,12-11-16-9-7-10-18(22)27-16)17(28-29(24,25)26)14-15(21)8-5-3-2-4-6-13-20;/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,26);/q;+1/p-1/b3-2?,6-4+,8-5?,12-11+;/t15-,16+,17+,19+;/m0./s1
InChIKeyXBUIKNRVGYFSHL-FZUZGMLCSA-M
XLogP-2.57
TPSA156.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 5-2.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium [(1E,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-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,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate?
The IUPAC name of sodium [(1E,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate (CID 171369619) is sodium [(1E,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate.
What is the SMILES notation for sodium [(1E,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate?
The canonical SMILES for sodium [(1E,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate is C[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)C=CC=C/C=C/CO)OP(=O)([O-])O.[Na+].
What is the InChIKey of sodium [(1E,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate?
The InChIKey is XBUIKNRVGYFSHL-FZUZGMLCSA-M. The full InChI is InChI=1S/C19H27O9P.Na/c1-19(23,12-11-16-9-7-10-18(22)27-16)17(28-29(24,25)26)14-15(21)8-5-3-2-4-6-13-20;/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,26);/q;+1/p-1/b3-2?,6-4+,8-5?,12-11+;/t15-,16+,17+,19+;/m0./s1.
What are the key properties of sodium [(1E,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate?
sodium [(1E,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate has a molecular weight of 452.37 g/mol, XLogP of -2.57, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(1E,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate is sourced from PubChem (CID 171369619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).