[2-hexadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate

C56H105O23P — CID 162818636

IUPAC[2-hexadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C56H105O23P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-41(59)72-36-38(74-42(60)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2)37-73-80(70,71)79-54-52(77-55-50(68)45(63)43(61)39(34-57)75-55)48(66)47(65)49(67)53(54)78-56-51(69)46(64)44(62)40(35-58)76-56/h38-40,43-58,61-69H,3-37H2,1-2H3,(H,70,71)
InChIKeyAOCSAPXRYSVJSK-UHFFFAOYSA-N
MW1177.41 g/mol
LogP4.54
Rot. Bonds45

About [2-hexadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate

[2-hexadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate (PubChem CID 162818636) has the molecular formula C56H105O23P and a molecular weight of 1177.41 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate.

Molecular Properties

Compound Name[2-hexadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate
PubChem CID162818636
Molecular FormulaC56H105O23P
Molecular Weight1177.41 g/mol
Exact Mass1176.68
IUPAC Name[2-hexadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C56H105O23P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-41(59)72-36-38(74-42(60)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2)37-73-80(70,71)79-54-52(77-55-50(68)45(63)43(61)39(34-57)75-55)48(66)47(65)49(67)53(54)78-56-51(69)46(64)44(62)40(35-58)76-56/h38-40,43-58,61-69H,3-37H2,1-2H3,(H,70,71)
InChIKeyAOCSAPXRYSVJSK-UHFFFAOYSA-N
XLogP4.54
TPSA367.81 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds45
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.41
LogP ≤ 54.54
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

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

[1-hexadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 162788808
[1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] octadecanoate
CID 163000657
[1-hexadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropan-2-yl] heptadecanoate
CID 162789212
[1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] icosanoate
CID 162788837
[1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] pentadecanoate
CID 162838186
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate
CID 101483942
[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(1S,2S,3R,4R,5R,6S)-2,3,4-trihydroxy-6-[hydroxy-[(2R)-2-octanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxy-5-[(2R,3S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyoxan-2-yl]methyl undecanoate
CID 165368578
[1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-(10-methyloctadecanoyloxy)propan-2-yl] nonadecanoate
CID 162968994
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] (10R)-10-methyloctadecanoate
CID 71489980
[3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] 10-methyloctadecanoate
CID 162804719
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(6R)-3,4,5-trihydroxy-2-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate
CID 126457450
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 126457470

Frequently Asked Questions

What is the IUPAC name of [2-hexadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate?
The IUPAC name of [2-hexadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate (CID 162818636) is [2-hexadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate.
What is the SMILES notation for [2-hexadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate?
The canonical SMILES for [2-hexadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [2-hexadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate?
The InChIKey is AOCSAPXRYSVJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H105O23P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-41(59)72-36-38(74-42(60)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2)37-73-80(70,71)79-54-52(77-55-50(68)45(63)43(61)39(34-57)75-55)48(66)47(65)49(67)53(54)78-56-51(69)46(64)44(62)40(35-58)76-56/h38-40,43-58,61-69H,3-37H2,1-2H3,(H,70,71).
What are the key properties of [2-hexadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate?
[2-hexadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate has a molecular weight of 1177.41 g/mol, XLogP of 4.54, 45 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate is sourced from PubChem (CID 162818636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).