[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

C50H93O23P — CID 162838186

IUPAC[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
SMILESCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C50H93O23P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-36(54)68-32(30-66-35(53)26-24-22-20-18-16-14-12-10-8-6-4-2)31-67-74(64,65)73-48-46(71-49-44(62)39(57)37(55)33(28-51)69-49)42(60)41(59)43(61)47(48)72-50-45(63)40(58)38(56)34(29-52)70-50/h32-34,37-52,55-63H,3-31H2,1-2H3,(H,64,65)
InChIKeyXRGHEXWVCDBSMV-UHFFFAOYSA-N
MW1093.24 g/mol
LogP2.20
Rot. Bonds39

About [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

[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 (PubChem CID 162838186) has the molecular formula C50H93O23P and a molecular weight of 1093.24 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162838186
Molecular FormulaC50H93O23P
Molecular Weight1093.24 g/mol
Exact Mass1092.58
IUPAC Name[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
SMILESCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C50H93O23P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-36(54)68-32(30-66-35(53)26-24-22-20-18-16-14-12-10-8-6-4-2)31-67-74(64,65)73-48-46(71-49-44(62)39(57)37(55)33(28-51)69-49)42(60)41(59)43(61)47(48)72-50-45(63)40(58)38(56)34(29-52)70-50/h32-34,37-52,55-63H,3-31H2,1-2H3,(H,64,65)
InChIKeyXRGHEXWVCDBSMV-UHFFFAOYSA-N
XLogP2.20
TPSA367.81 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds39
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.24
LogP ≤ 52.20
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'}

Analyze [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 with MolForge

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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
[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
[(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)-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
[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [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?
The InChIKey is XRGHEXWVCDBSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H93O23P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-36(54)68-32(30-66-35(53)26-24-22-20-18-16-14-12-10-8-6-4-2)31-67-74(64,65)73-48-46(71-49-44(62)39(57)37(55)33(28-51)69-49)42(60)41(59)43(61)47(48)72-50-45(63)40(58)38(56)34(29-52)70-50/h32-34,37-52,55-63H,3-31H2,1-2H3,(H,64,65).
What are the key properties of [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?
[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 has a molecular weight of 1093.24 g/mol, XLogP of 2.20, 39 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162838186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).