[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

C58H109O23P — CID 162804719

IUPAC[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
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC(C)CCCCCCCC)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/C58H109O23P/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-26-30-34-44(62)76-40(37-74-43(61)33-29-25-22-21-24-28-32-39(3)31-27-23-11-9-7-5-2)38-75-82(72,73)81-56-54(79-57-52(70)47(65)45(63)41(35-59)77-57)50(68)49(67)51(69)55(56)80-58-53(71)48(66)46(64)42(36-60)78-58/h39-42,45-60,63-71H,4-38H2,1-3H3,(H,72,73)
InChIKeyAPOJKYLRGDROQR-UHFFFAOYSA-N
MW1205.46 g/mol
LogP5.18
Rot. Bonds46

About [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

[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 (PubChem CID 162804719) has the molecular formula C58H109O23P and a molecular weight of 1205.46 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162804719
Molecular FormulaC58H109O23P
Molecular Weight1205.46 g/mol
Exact Mass1204.71
IUPAC Name[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
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC(C)CCCCCCCC)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/C58H109O23P/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-26-30-34-44(62)76-40(37-74-43(61)33-29-25-22-21-24-28-32-39(3)31-27-23-11-9-7-5-2)38-75-82(72,73)81-56-54(79-57-52(70)47(65)45(63)41(35-59)77-57)50(68)49(67)51(69)55(56)80-58-53(71)48(66)46(64)42(36-60)78-58/h39-42,45-60,63-71H,4-38H2,1-3H3,(H,72,73)
InChIKeyAPOJKYLRGDROQR-UHFFFAOYSA-N
XLogP5.18
TPSA367.81 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds46
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001205.46
LogP ≤ 55.18
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 [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 with MolForge

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Related Compounds

[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
[2-heptadecanoyloxy-3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate
CID 162949424
[(2R)-1-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]oxypropan-2-yl] 10-methyloctadecanoate
CID 102080730
[6-[2-[(3-hexadecanoyloxy-2-octadecanoyloxypropoxy)-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 10-methyloctadecanoate
CID 164500315
[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-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] pentadecanoate
CID 162838186
[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
[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
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC(C)CCCCCCCC)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 [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?
The InChIKey is APOJKYLRGDROQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H109O23P/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-26-30-34-44(62)76-40(37-74-43(61)33-29-25-22-21-24-28-32-39(3)31-27-23-11-9-7-5-2)38-75-82(72,73)81-56-54(79-57-52(70)47(65)45(63)41(35-59)77-57)50(68)49(67)51(69)55(56)80-58-53(71)48(66)46(64)42(36-60)78-58/h39-42,45-60,63-71H,4-38H2,1-3H3,(H,72,73).
What are the key properties of [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?
[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 has a molecular weight of 1205.46 g/mol, XLogP of 5.18, 46 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162804719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).