[3-[2-[6-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C61H114NO25P — CID 101204900

IUPAC[3-[2-[6-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C61H114NO25P/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-48(66)79-40-43(83-49(67)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2)41-82-88(76,77)81-37-35-62-47(65)32-28-27-31-36-78-60-57(75)58(87-61-56(74)54(72)51(69)45(39-64)85-61)52(70)46(86-60)42-80-59-55(73)53(71)50(68)44(38-63)84-59/h43-46,50-61,63-64,68-75H,3-42H2,1-2H3,(H,62,65)(H,76,77)/t43?,44-,45-,46-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61-/m1/s1
InChIKeyCEKDGGIUCFMNDF-CYXKIQCVSA-N
MW1292.54 g/mol
LogP4.68
Rot. Bonds52

About [3-[2-[6-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[3-[2-[6-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 101204900) has the molecular formula C61H114NO25P and a molecular weight of 1292.54 g/mol. Its IUPAC name is [3-[2-[6-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[3-[2-[6-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID101204900
Molecular FormulaC61H114NO25P
Molecular Weight1292.54 g/mol
Exact Mass1291.74
IUPAC Name[3-[2-[6-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C61H114NO25P/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-48(66)79-40-43(83-49(67)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2)41-82-88(76,77)81-37-35-62-47(65)32-28-27-31-36-78-60-57(75)58(87-61-56(74)54(72)51(69)45(39-64)85-61)52(70)46(86-60)42-80-59-55(73)53(71)50(68)44(38-63)84-59/h43-46,50-61,63-64,68-75H,3-42H2,1-2H3,(H,62,65)(H,76,77)/t43?,44-,45-,46-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61-/m1/s1
InChIKeyCEKDGGIUCFMNDF-CYXKIQCVSA-N
XLogP4.68
TPSA395.14 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds52
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001292.54
LogP ≤ 54.68
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [3-[2-[6-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate with MolForge

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Related Compounds

[(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
[(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
[(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] heptadecanoate
CID 126457472
[(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-[[(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]oxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 126457578
[(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-[[(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]oxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] octadecanoate
CID 126457574
[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
[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-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 59819483
[(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
[(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)-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)-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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[6-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [3-[2-[6-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 101204900) is [3-[2-[6-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [3-[2-[6-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [3-[2-[6-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [3-[2-[6-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is CEKDGGIUCFMNDF-CYXKIQCVSA-N. The full InChI is InChI=1S/C61H114NO25P/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-48(66)79-40-43(83-49(67)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2)41-82-88(76,77)81-37-35-62-47(65)32-28-27-31-36-78-60-57(75)58(87-61-56(74)54(72)51(69)45(39-64)85-61)52(70)46(86-60)42-80-59-55(73)53(71)50(68)44(38-63)84-59/h43-46,50-61,63-64,68-75H,3-42H2,1-2H3,(H,62,65)(H,76,77)/t43?,44-,45-,46-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61-/m1/s1.
What are the key properties of [3-[2-[6-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
[3-[2-[6-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 1292.54 g/mol, XLogP of 4.68, 52 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[6-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 101204900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).