[(2R,3S,4S,5R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3,4,6-trihydroxy-2-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxan-3-yl]phosphonic acid

C60H114NO14P — CID 88660881

IUPAC[(2R,3S,4S,5R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3,4,6-trihydroxy-2-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxan-3-yl]phosphonic acid
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)[C@@]1(O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(O)O[C@H](CO)[C@]1(O)P(=O)(O)O
InChIInChI=1S/C60H114NO14P/c1-5-9-13-17-21-25-26-30-34-38-41-45-55(65)73-50(43-39-35-31-27-22-18-14-10-6-2)47-52(63)59(68)57(58(67)75-53(49-62)60(59,69)76(70,71)72)61-54(64)48-51(44-40-36-32-28-23-19-15-11-7-3)74-56(66)46-42-37-33-29-24-20-16-12-8-4/h50-51,53,57-58,62,67-69H,5-49H2,1-4H3,(H,61,64)(H2,70,71,72)/t50-,51-,53-,57+,58?,59-,60+/m1/s1
InChIKeyIJFPWTSXXPETIJ-MKXRTKEOSA-N
MW1104.54 g/mol
LogP13.41
Rot. Bonds52

About [(2R,3S,4S,5R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3,4,6-trihydroxy-2-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxan-3-yl]phosphonic acid

[(2R,3S,4S,5R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3,4,6-trihydroxy-2-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxan-3-yl]phosphonic acid (PubChem CID 88660881) has the molecular formula C60H114NO14P and a molecular weight of 1104.54 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3,4,6-trihydroxy-2-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3,4,6-trihydroxy-2-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxan-3-yl]phosphonic acid
PubChem CID88660881
Molecular FormulaC60H114NO14P
Molecular Weight1104.54 g/mol
Exact Mass1103.80
IUPAC Name[(2R,3S,4S,5R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3,4,6-trihydroxy-2-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxan-3-yl]phosphonic acid
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)[C@@]1(O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(O)O[C@H](CO)[C@]1(O)P(=O)(O)O
InChIInChI=1S/C60H114NO14P/c1-5-9-13-17-21-25-26-30-34-38-41-45-55(65)73-50(43-39-35-31-27-22-18-14-10-6-2)47-52(63)59(68)57(58(67)75-53(49-62)60(59,69)76(70,71)72)61-54(64)48-51(44-40-36-32-28-23-19-15-11-7-3)74-56(66)46-42-37-33-29-24-20-16-12-8-4/h50-51,53,57-58,62,67-69H,5-49H2,1-4H3,(H,61,64)(H2,70,71,72)/t50-,51-,53-,57+,58?,59-,60+/m1/s1
InChIKeyIJFPWTSXXPETIJ-MKXRTKEOSA-N
XLogP13.41
TPSA246.45 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds52
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001104.54
LogP ≤ 513.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R)-4-[(2S,3R,4R,5S,6R)-3-(3-hexadecanoyloxytetradecanoylamino)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,4-dihydroxy-2-(hydroxymethyl)-5-(3-octadecanoyloxytetradecanoylamino)-5-(3-tetradecanoyloxytetradecanoyl)oxan-3-yl]phosphonic acid
CID 57097006
[(3R)-1-oxo-1-[[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyamino]tetradecan-3-yl] tetradecanoate
CID 88540886
[(3R)-1-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]tetradecan-3-yl] hexanoate
CID 91002701
[(3R)-1-[[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (3S)-3-hydroxytetradecanoate
CID 10418767
[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-3-hydroxy-2-[[(3R)-3-undecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-undecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate
CID 87597995
[1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[(3-hydroxy-16-methylheptadecanoyl)amino]-6-phosphonooxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-16-methyl-1-oxoheptadecan-3-yl] hexadecanoate
CID 25253919
[(3R,4R,5S,6R)-2-hydroxy-3-(2-hydroxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate
CID 10350742
[(3R)-1-[[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
CID 56613627
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2S,3R,4R,5S,6R)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 87596412
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,3S,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 71452796
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 89083155
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 58890137

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3,4,6-trihydroxy-2-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxan-3-yl]phosphonic acid?
The IUPAC name of [(2R,3S,4S,5R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3,4,6-trihydroxy-2-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxan-3-yl]phosphonic acid (CID 88660881) is [(2R,3S,4S,5R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3,4,6-trihydroxy-2-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxan-3-yl]phosphonic acid.
What is the SMILES notation for [(2R,3S,4S,5R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3,4,6-trihydroxy-2-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxan-3-yl]phosphonic acid?
The canonical SMILES for [(2R,3S,4S,5R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3,4,6-trihydroxy-2-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxan-3-yl]phosphonic acid is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)[C@@]1(O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(O)O[C@H](CO)[C@]1(O)P(=O)(O)O.
What is the InChIKey of [(2R,3S,4S,5R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3,4,6-trihydroxy-2-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxan-3-yl]phosphonic acid?
The InChIKey is IJFPWTSXXPETIJ-MKXRTKEOSA-N. The full InChI is InChI=1S/C60H114NO14P/c1-5-9-13-17-21-25-26-30-34-38-41-45-55(65)73-50(43-39-35-31-27-22-18-14-10-6-2)47-52(63)59(68)57(58(67)75-53(49-62)60(59,69)76(70,71)72)61-54(64)48-51(44-40-36-32-28-23-19-15-11-7-3)74-56(66)46-42-37-33-29-24-20-16-12-8-4/h50-51,53,57-58,62,67-69H,5-49H2,1-4H3,(H,61,64)(H2,70,71,72)/t50-,51-,53-,57+,58?,59-,60+/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3,4,6-trihydroxy-2-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxan-3-yl]phosphonic acid?
[(2R,3S,4S,5R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3,4,6-trihydroxy-2-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxan-3-yl]phosphonic acid has a molecular weight of 1104.54 g/mol, XLogP of 13.41, 52 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3,4,6-trihydroxy-2-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxan-3-yl]phosphonic acid is sourced from PubChem (CID 88660881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).