[(2R)-2-hexadecoxybutyl] [1-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hydrogen phosphate

C35H69O17P — CID 70826544

IUPAC[(2R)-2-hexadecoxybutyl] [1-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCO[C@H](CC)COP(=O)(O)OC(CO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)CO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C35H69O17P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-46-24(4-2)23-49-53(44,45)52-25(21-47-34-32(42)30(40)28(38)26(19-36)50-34)22-48-35-33(43)31(41)29(39)27(20-37)51-35/h24-43H,3-23H2,1-2H3,(H,44,45)/t24-,25?,26?,27?,28-,29-,30+,31?,32?,33-,34+,35+/m1/s1
InChIKeyRUHKCQMELZLBMD-XTXOEQENSA-N
MW792.89 g/mol
LogP1.40
Rot. Bonds30

About [(2R)-2-hexadecoxybutyl] [1-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hydrogen phosphate

[(2R)-2-hexadecoxybutyl] [1-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hydrogen phosphate (PubChem CID 70826544) has the molecular formula C35H69O17P and a molecular weight of 792.89 g/mol. Its IUPAC name is [(2R)-2-hexadecoxybutyl] [1-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-hexadecoxybutyl] [1-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hydrogen phosphate
PubChem CID70826544
Molecular FormulaC35H69O17P
Molecular Weight792.89 g/mol
Exact Mass792.43
IUPAC Name[(2R)-2-hexadecoxybutyl] [1-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCO[C@H](CC)COP(=O)(O)OC(CO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)CO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C35H69O17P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-46-24(4-2)23-49-53(44,45)52-25(21-47-34-32(42)30(40)28(38)26(19-36)50-34)22-48-35-33(43)31(41)29(39)27(20-37)51-35/h24-43H,3-23H2,1-2H3,(H,44,45)/t24-,25?,26?,27?,28-,29-,30+,31?,32?,33-,34+,35+/m1/s1
InChIKeyRUHKCQMELZLBMD-XTXOEQENSA-N
XLogP1.40
TPSA263.75 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.89
LogP ≤ 51.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R)-2-hexadecoxybutyl] [1-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hydrogen phosphate with MolForge

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Related Compounds

(2S,3S,4S,5S,6R)-2-(2-hexadecoxy-3-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101378325
(2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71241838
2-[[(2R)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10508530
(2R,3R,4S,5R,6R)-2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175541894
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433
(2R,3R,4S,5S,6R)-2-heptadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98052270

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hexadecoxybutyl] [1-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hydrogen phosphate?
The IUPAC name of [(2R)-2-hexadecoxybutyl] [1-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hydrogen phosphate (CID 70826544) is [(2R)-2-hexadecoxybutyl] [1-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hydrogen phosphate.
What is the SMILES notation for [(2R)-2-hexadecoxybutyl] [1-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hydrogen phosphate?
The canonical SMILES for [(2R)-2-hexadecoxybutyl] [1-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hydrogen phosphate is CCCCCCCCCCCCCCCCO[C@H](CC)COP(=O)(O)OC(CO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)CO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O.
What is the InChIKey of [(2R)-2-hexadecoxybutyl] [1-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hydrogen phosphate?
The InChIKey is RUHKCQMELZLBMD-XTXOEQENSA-N. The full InChI is InChI=1S/C35H69O17P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-46-24(4-2)23-49-53(44,45)52-25(21-47-34-32(42)30(40)28(38)26(19-36)50-34)22-48-35-33(43)31(41)29(39)27(20-37)51-35/h24-43H,3-23H2,1-2H3,(H,44,45)/t24-,25?,26?,27?,28-,29-,30+,31?,32?,33-,34+,35+/m1/s1.
What are the key properties of [(2R)-2-hexadecoxybutyl] [1-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hydrogen phosphate?
[(2R)-2-hexadecoxybutyl] [1-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hydrogen phosphate has a molecular weight of 792.89 g/mol, XLogP of 1.40, 30 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hexadecoxybutyl] [1-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hydrogen phosphate is sourced from PubChem (CID 70826544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).