[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (E)-9,12,13-trihydroxyoctadec-10-enoate

C40H77O13P — CID 138255330

IUPAC[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (E)-9,12,13-trihydroxyoctadec-10-enoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC(O)/C=C/C(O)C(O)CCCCC
InChIInChI=1S/C40H77O13P/c1-3-5-7-8-9-10-11-12-13-14-15-18-22-26-39(46)50-32-36(33-52-54(48,49)51-31-35(43)30-41)53-40(47)27-23-19-16-17-21-24-34(42)28-29-38(45)37(44)25-20-6-4-2/h28-29,34-38,41-45H,3-27,30-33H2,1-2H3,(H,48,49)/b29-28+
InChIKeyRRDGNDUPQOKZRQ-ZQHSETAFSA-N
MW797.02 g/mol
LogP7.36
Rot. Bonds39

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (E)-9,12,13-trihydroxyoctadec-10-enoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (E)-9,12,13-trihydroxyoctadec-10-enoate (PubChem CID 138255330) has the molecular formula C40H77O13P and a molecular weight of 797.02 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (E)-9,12,13-trihydroxyoctadec-10-enoate.

Molecular Properties

Compound Name[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (E)-9,12,13-trihydroxyoctadec-10-enoate
PubChem CID138255330
Molecular FormulaC40H77O13P
Molecular Weight797.02 g/mol
Exact Mass796.51
IUPAC Name[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (E)-9,12,13-trihydroxyoctadec-10-enoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC(O)/C=C/C(O)C(O)CCCCC
InChIInChI=1S/C40H77O13P/c1-3-5-7-8-9-10-11-12-13-14-15-18-22-26-39(46)50-32-36(33-52-54(48,49)51-31-35(43)30-41)53-40(47)27-23-19-16-17-21-24-34(42)28-29-38(45)37(44)25-20-6-4-2/h28-29,34-38,41-45H,3-27,30-33H2,1-2H3,(H,48,49)/b29-28+
InChIKeyRRDGNDUPQOKZRQ-ZQHSETAFSA-N
XLogP7.36
TPSA209.51 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds39
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500797.02
LogP ≤ 57.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(17-methyloctadecanoyloxy)propan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
CID 156975168
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] tetracosanoate
CID 134761694
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-icosanoyloxypropyl] icosanoate
CID 52927128
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] tetracosanoate
CID 134762179
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate
CID 52926972
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosanoyloxypropan-2-yl] tetracosanoate
CID 133032396
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexadecanoate
CID 5327040
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] henicosanoate
CID 75960078
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] dodecanoate
CID 138315699
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138147755
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] pentacosanoate
CID 133031975
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] tricosanoate
CID 134778211

Frequently Asked Questions

What is the IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (E)-9,12,13-trihydroxyoctadec-10-enoate?
The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (E)-9,12,13-trihydroxyoctadec-10-enoate (CID 138255330) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (E)-9,12,13-trihydroxyoctadec-10-enoate.
What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (E)-9,12,13-trihydroxyoctadec-10-enoate?
The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (E)-9,12,13-trihydroxyoctadec-10-enoate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC(O)/C=C/C(O)C(O)CCCCC.
What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (E)-9,12,13-trihydroxyoctadec-10-enoate?
The InChIKey is RRDGNDUPQOKZRQ-ZQHSETAFSA-N. The full InChI is InChI=1S/C40H77O13P/c1-3-5-7-8-9-10-11-12-13-14-15-18-22-26-39(46)50-32-36(33-52-54(48,49)51-31-35(43)30-41)53-40(47)27-23-19-16-17-21-24-34(42)28-29-38(45)37(44)25-20-6-4-2/h28-29,34-38,41-45H,3-27,30-33H2,1-2H3,(H,48,49)/b29-28+.
What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (E)-9,12,13-trihydroxyoctadec-10-enoate?
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (E)-9,12,13-trihydroxyoctadec-10-enoate has a molecular weight of 797.02 g/mol, XLogP of 7.36, 39 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (E)-9,12,13-trihydroxyoctadec-10-enoate is sourced from PubChem (CID 138255330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).