sodium [(2S,5S,6S,7S,8Z,10Z,12E)-7-hydroxy-6-methyl-2-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-8,10,12-trien-5-yl] hydrogen phosphate

C21H32NaO7P — CID 23708617

IUPACsodium [(2S,5S,6S,7S,8Z,10Z,12E)-7-hydroxy-6-methyl-2-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-8,10,12-trien-5-yl] hydrogen phosphate
SMILESC/C=C/C=C\C=C/[C@H](O)[C@H](C)[C@H](CC[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1C)OP(=O)([O-])O.[Na+]
InChIInChI=1S/C21H33O7P.Na/c1-5-6-7-8-9-10-18(22)17(4)19(28-29(24,25)26)13-11-15(2)21-16(3)12-14-20(23)27-21;/h5-10,12,14-19,21-22H,11,13H2,1-4H3,(H2,24,25,26);/q;+1/p-1/b6-5+,8-7-,10-9-;/t15-,16-,17-,18-,19-,21-;/m0./s1
InChIKeyDXWSCXWALSKXSD-IAPNMYKYSA-M
MW450.44 g/mol
LogP0.06
Rot. Bonds11

About sodium [(2S,5S,6S,7S,8Z,10Z,12E)-7-hydroxy-6-methyl-2-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-8,10,12-trien-5-yl] hydrogen phosphate

sodium [(2S,5S,6S,7S,8Z,10Z,12E)-7-hydroxy-6-methyl-2-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-8,10,12-trien-5-yl] hydrogen phosphate (PubChem CID 23708617) has the molecular formula C21H32NaO7P and a molecular weight of 450.44 g/mol. Its IUPAC name is sodium [(2S,5S,6S,7S,8Z,10Z,12E)-7-hydroxy-6-methyl-2-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-8,10,12-trien-5-yl] hydrogen phosphate.

Molecular Properties

Compound Namesodium [(2S,5S,6S,7S,8Z,10Z,12E)-7-hydroxy-6-methyl-2-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-8,10,12-trien-5-yl] hydrogen phosphate
PubChem CID23708617
Molecular FormulaC21H32NaO7P
Molecular Weight450.44 g/mol
Exact Mass450.18
IUPAC Namesodium [(2S,5S,6S,7S,8Z,10Z,12E)-7-hydroxy-6-methyl-2-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-8,10,12-trien-5-yl] hydrogen phosphate
SMILESC/C=C/C=C\C=C/[C@H](O)[C@H](C)[C@H](CC[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1C)OP(=O)([O-])O.[Na+]
InChIInChI=1S/C21H33O7P.Na/c1-5-6-7-8-9-10-18(22)17(4)19(28-29(24,25)26)13-11-15(2)21-16(3)12-14-20(23)27-21;/h5-10,12,14-19,21-22H,11,13H2,1-4H3,(H2,24,25,26);/q;+1/p-1/b6-5+,8-7-,10-9-;/t15-,16-,17-,18-,19-,21-;/m0./s1
InChIKeyDXWSCXWALSKXSD-IAPNMYKYSA-M
XLogP0.06
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium [(2S,5S,6S,7S,8Z,10Z,12E)-7-hydroxy-6-methyl-2-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-8,10,12-trien-5-yl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5S,6S,7S,8Z,10Z,12E)-7-hydroxy-6-methyl-2-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-8,10,12-trien-5-yl] hydrogen phosphate?
The IUPAC name of sodium [(2S,5S,6S,7S,8Z,10Z,12E)-7-hydroxy-6-methyl-2-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-8,10,12-trien-5-yl] hydrogen phosphate (CID 23708617) is sodium [(2S,5S,6S,7S,8Z,10Z,12E)-7-hydroxy-6-methyl-2-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-8,10,12-trien-5-yl] hydrogen phosphate.
What is the SMILES notation for sodium [(2S,5S,6S,7S,8Z,10Z,12E)-7-hydroxy-6-methyl-2-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-8,10,12-trien-5-yl] hydrogen phosphate?
The canonical SMILES for sodium [(2S,5S,6S,7S,8Z,10Z,12E)-7-hydroxy-6-methyl-2-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-8,10,12-trien-5-yl] hydrogen phosphate is C/C=C/C=C\C=C/[C@H](O)[C@H](C)[C@H](CC[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1C)OP(=O)([O-])O.[Na+].
What is the InChIKey of sodium [(2S,5S,6S,7S,8Z,10Z,12E)-7-hydroxy-6-methyl-2-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-8,10,12-trien-5-yl] hydrogen phosphate?
The InChIKey is DXWSCXWALSKXSD-IAPNMYKYSA-M. The full InChI is InChI=1S/C21H33O7P.Na/c1-5-6-7-8-9-10-18(22)17(4)19(28-29(24,25)26)13-11-15(2)21-16(3)12-14-20(23)27-21;/h5-10,12,14-19,21-22H,11,13H2,1-4H3,(H2,24,25,26);/q;+1/p-1/b6-5+,8-7-,10-9-;/t15-,16-,17-,18-,19-,21-;/m0./s1.
What are the key properties of sodium [(2S,5S,6S,7S,8Z,10Z,12E)-7-hydroxy-6-methyl-2-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-8,10,12-trien-5-yl] hydrogen phosphate?
sodium [(2S,5S,6S,7S,8Z,10Z,12E)-7-hydroxy-6-methyl-2-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-8,10,12-trien-5-yl] hydrogen phosphate has a molecular weight of 450.44 g/mol, XLogP of 0.06, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5S,6S,7S,8Z,10Z,12E)-7-hydroxy-6-methyl-2-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-8,10,12-trien-5-yl] hydrogen phosphate is sourced from PubChem (CID 23708617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).