[(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

C56H103O23P — CID 126457450

IUPAC[(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
SMILESCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2O)C(O)C(O)C(O)[C@H]1O[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C56H103O23P/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/h14,16,38-40,43-58,61-69H,3-13,15,17-37H2,1-2H3,(H,70,71)/b16-14-/t38-,39?,40?,43-,44+,45?,46?,47?,48?,49?,50-,51+,52-,53?,54?,55-,56+/m1/s1
InChIKeyJWCZZUBDXDJLCE-PTUXDGOKSA-N
MW1175.39 g/mol
LogP4.32
Rot. Bonds44

About [(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

[(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 (PubChem CID 126457450) has the molecular formula C56H103O23P and a molecular weight of 1175.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID126457450
Molecular FormulaC56H103O23P
Molecular Weight1175.39 g/mol
Exact Mass1174.66
IUPAC Name[(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
SMILESCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2O)C(O)C(O)C(O)[C@H]1O[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C56H103O23P/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/h14,16,38-40,43-58,61-69H,3-13,15,17-37H2,1-2H3,(H,70,71)/b16-14-/t38-,39?,40?,43-,44+,45?,46?,47?,48?,49?,50-,51+,52-,53?,54?,55-,56+/m1/s1
InChIKeyJWCZZUBDXDJLCE-PTUXDGOKSA-N
XLogP4.32
TPSA367.81 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds44
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.39
LogP ≤ 54.32
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosanoate
CID 162788606
[(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] (Z)-nonadec-9-enoate
CID 126457456
[3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] octadec-11-enoate
CID 162788866
[3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] heptadec-7-enoate
CID 162788926
[6-[2-[[2-heptadecanoyloxy-3-[(Z)-heptadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate
CID 164510302
[2-heptadec-7-enoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate
CID 163077270
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-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-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] octadecanoate
CID 126457624
[(2R)-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]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate
CID 126457484
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-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-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] octadecanoate
CID 126457528
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-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]oxypropyl] heptadecanoate
CID 126457474
[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] octadecanoate
CID 162788808

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2O)C(O)C(O)C(O)[C@H]1O[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O.
What is the InChIKey of [(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?
The InChIKey is JWCZZUBDXDJLCE-PTUXDGOKSA-N. The full InChI is InChI=1S/C56H103O23P/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/h14,16,38-40,43-58,61-69H,3-13,15,17-37H2,1-2H3,(H,70,71)/b16-14-/t38-,39?,40?,43-,44+,45?,46?,47?,48?,49?,50-,51+,52-,53?,54?,55-,56+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1175.39 g/mol, XLogP of 4.32, 44 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 126457450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).