[(2S)-3-[[9-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-4,9-dioxononoxy]-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

C69H124NO26P — CID 160630868

IUPAC[(2S)-3-[[9-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-4,9-dioxononoxy]-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(=O)(OC)OCCCC(=O)CCCCC(=O)NCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C69H124NO26P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-40-56(76)88-48-51(91-57(77)41-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)49-90-97(85,86-3)89-43-36-38-50(74)37-34-35-39-55(75)70-42-44-87-67-63(83)60(80)65(53(46-72)93-67)96-69-64(84)61(81)66(54(47-73)94-69)95-68-62(82)59(79)58(78)52(45-71)92-68/h18-21,51-54,58-69,71-73,78-84H,4-17,22-49H2,1-3H3,(H,70,75)/b20-18-,21-19-/t51-,52?,53?,54?,58-,59-,60+,61+,62?,63?,64?,65+,66-,67+,68+,69-,97?/m0/s1
InChIKeyRHXGLDSYFNHCHL-PLTSNCDJSA-N
MW1414.71 g/mol
LogP6.79
Rot. Bonds58

About [(2S)-3-[[9-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-4,9-dioxononoxy]-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

[(2S)-3-[[9-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-4,9-dioxononoxy]-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 160630868) has the molecular formula C69H124NO26P and a molecular weight of 1414.71 g/mol. Its IUPAC name is [(2S)-3-[[9-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-4,9-dioxononoxy]-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2S)-3-[[9-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-4,9-dioxononoxy]-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID160630868
Molecular FormulaC69H124NO26P
Molecular Weight1414.71 g/mol
Exact Mass1413.81
IUPAC Name[(2S)-3-[[9-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-4,9-dioxononoxy]-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(=O)(OC)OCCCC(=O)CCCCC(=O)NCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C69H124NO26P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-40-56(76)88-48-51(91-57(77)41-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)49-90-97(85,86-3)89-43-36-38-50(74)37-34-35-39-55(75)70-42-44-87-67-63(83)60(80)65(53(46-72)93-67)96-69-64(84)61(81)66(54(47-73)94-69)95-68-62(82)59(79)58(78)52(45-71)92-68/h18-21,51-54,58-69,71-73,78-84H,4-17,22-49H2,1-3H3,(H,70,75)/b20-18-,21-19-/t51-,52?,53?,54?,58-,59-,60+,61+,62?,63?,64?,65+,66-,67+,68+,69-,97?/m0/s1
InChIKeyRHXGLDSYFNHCHL-PLTSNCDJSA-N
XLogP6.79
TPSA401.21 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds58
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001414.71
LogP ≤ 56.79
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

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 [(2S)-3-[[9-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-4,9-dioxononoxy]-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[(2R)-3-[2-[[6-[3-[(2R,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] octadec-9-enoate
CID 58419234
[3-[6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 11848047
[3-[2-[[6-[[(2S,5S,6S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 91518212
[(2S)-1-[2-[[6-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-methylphosphoryl]oxy-3-[2-[(E)-prop-1-enyl]octanoyloxy]propan-2-yl] (Z)-octadec-9-enoate
CID 90736816
[(2R)-1-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[2-[[6-[3-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxypropan-2-yl] (E)-octadec-9-enoate
CID 58419224
[(2R)-1-[2-[[6-[3-[(2R,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-3-[(Z)-2-hexyldodec-3-enoyl]oxypropan-2-yl] (E)-octadec-9-enoate
CID 158025272
[(2R)-3-[2-[[6-[3-[3-acetamido-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 130443906
[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
[(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
[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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[9-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-4,9-dioxononoxy]-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2S)-3-[[9-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-4,9-dioxononoxy]-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 160630868) is [(2S)-3-[[9-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-4,9-dioxononoxy]-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2S)-3-[[9-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-4,9-dioxononoxy]-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2S)-3-[[9-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-4,9-dioxononoxy]-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(=O)(OC)OCCCC(=O)CCCCC(=O)NCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(2S)-3-[[9-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-4,9-dioxononoxy]-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is RHXGLDSYFNHCHL-PLTSNCDJSA-N. The full InChI is InChI=1S/C69H124NO26P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-40-56(76)88-48-51(91-57(77)41-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)49-90-97(85,86-3)89-43-36-38-50(74)37-34-35-39-55(75)70-42-44-87-67-63(83)60(80)65(53(46-72)93-67)96-69-64(84)61(81)66(54(47-73)94-69)95-68-62(82)59(79)58(78)52(45-71)92-68/h18-21,51-54,58-69,71-73,78-84H,4-17,22-49H2,1-3H3,(H,70,75)/b20-18-,21-19-/t51-,52?,53?,54?,58-,59-,60+,61+,62?,63?,64?,65+,66-,67+,68+,69-,97?/m0/s1.
What are the key properties of [(2S)-3-[[9-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-4,9-dioxononoxy]-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
[(2S)-3-[[9-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-4,9-dioxononoxy]-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 1414.71 g/mol, XLogP of 6.79, 58 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[9-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-4,9-dioxononoxy]-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 160630868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).