[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate

C25H50NO14P — CID 11039400

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H50NO14P/c1-5-6-7-8-9-10-12-35-24-22(31)20(29)18(27)16(39-24)14-36-25-23(32)21(30)19(28)17(40-25)15-38-41(33,34)37-13-11-26(2,3)4/h16-25,27-32H,5-15H2,1-4H3/t16-,17-,18+,19+,20+,21+,22-,23-,24-,25-/m1/s1
InChIKeyKPHOMCKNJLVLQC-NZVDZQMQSA-N
MW619.64 g/mol
LogP-1.80
Rot. Bonds18

About [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate

[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 11039400) has the molecular formula C25H50NO14P and a molecular weight of 619.64 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID11039400
Molecular FormulaC25H50NO14P
Molecular Weight619.64 g/mol
Exact Mass619.30
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H50NO14P/c1-5-6-7-8-9-10-12-35-24-22(31)20(29)18(27)16(39-24)14-36-25-23(32)21(30)19(28)17(40-25)15-38-41(33,34)37-13-11-26(2,3)4/h16-25,27-32H,5-15H2,1-4H3/t16-,17-,18+,19+,20+,21+,22-,23-,24-,25-/m1/s1
InChIKeyKPHOMCKNJLVLQC-NZVDZQMQSA-N
XLogP-1.80
TPSA216.89 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.64
LogP ≤ 5-1.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
CID 25010384
2-[(5-decoxy-3,4-dihydroxyoxolan-2-yl)methoxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 545993
(2S,3S,4S,5R)-2-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]methoxy]-5-(methoxymethyl)oxolane-3,4-diol
CID 11165716
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-hexoxyoxane-3,4,5-triol
CID 131751182
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
[(2R,3S,4S,5R,6R)-6-octoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
CID 10996201
2-[hydroxy-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]phosphoryl]oxyethyl-trimethylazanium
CID 91847103
trimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium
CID 175686072
3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium
CID 71716025
3-[6-(dodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium
CID 175686226
[(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate
CID 56971024
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate (CID 11039400) is [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is KPHOMCKNJLVLQC-NZVDZQMQSA-N. The full InChI is InChI=1S/C25H50NO14P/c1-5-6-7-8-9-10-12-35-24-22(31)20(29)18(27)16(39-24)14-36-25-23(32)21(30)19(28)17(40-25)15-38-41(33,34)37-13-11-26(2,3)4/h16-25,27-32H,5-15H2,1-4H3/t16-,17-,18+,19+,20+,21+,22-,23-,24-,25-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 619.64 g/mol, XLogP of -1.80, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 11039400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).