[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] octadec-17-enoate

C41H77O10P — CID 134718442

IUPAC[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] octadec-17-enoate
SMILESC=CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC/C=C/CCCCCCC
InChIInChI=1S/C41H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-40(44)48-36-39(37-50-52(46,47)49-35-38(43)34-42)51-41(45)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h3,16,18,38-39,42-43H,1,4-15,17,19-37H2,2H3,(H,46,47)/b18-16+/t38-,39+/m0/s1
InChIKeyAJYSLMDNDSIKPC-TXTURKBGSA-N
MW761.03 g/mol
LogP10.61
Rot. Bonds40

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] octadec-17-enoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] octadec-17-enoate (PubChem CID 134718442) has the molecular formula C41H77O10P and a molecular weight of 761.03 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] octadec-17-enoate.

Molecular Properties

Compound Name[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] octadec-17-enoate
PubChem CID134718442
Molecular FormulaC41H77O10P
Molecular Weight761.03 g/mol
Exact Mass760.53
IUPAC Name[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] octadec-17-enoate
SMILESC=CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC/C=C/CCCCCCC
InChIInChI=1S/C41H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-40(44)48-36-39(37-50-52(46,47)49-35-38(43)34-42)51-41(45)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h3,16,18,38-39,42-43H,1,4-15,17,19-37H2,2H3,(H,46,47)/b18-16+/t38-,39+/m0/s1
InChIKeyAJYSLMDNDSIKPC-TXTURKBGSA-N
XLogP10.61
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.03
LogP ≤ 510.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodec-11-enoyloxypropyl] hexadecanoate
CID 139592943
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] docosanoate
CID 134724804
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134745394
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] pentadecanoate
CID 134768738
[(2R)-1-decanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (E)-docos-13-enoate
CID 134754165
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] (E)-tetracos-15-enoate
CID 134719978
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] tetracosanoate
CID 134731068
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate
CID 138251768
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
CID 71767679
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-docos-13-enoyl]oxypropan-2-yl] tricosanoate
CID 134765542
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] heptadecanoate
CID 138271698
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (Z)-octadec-11-enoate
CID 53480614

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] octadec-17-enoate?
The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] octadec-17-enoate (CID 134718442) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] octadec-17-enoate.
What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] octadec-17-enoate?
The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] octadec-17-enoate is C=CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC/C=C/CCCCCCC.
What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] octadec-17-enoate?
The InChIKey is AJYSLMDNDSIKPC-TXTURKBGSA-N. The full InChI is InChI=1S/C41H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-40(44)48-36-39(37-50-52(46,47)49-35-38(43)34-42)51-41(45)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h3,16,18,38-39,42-43H,1,4-15,17,19-37H2,2H3,(H,46,47)/b18-16+/t38-,39+/m0/s1.
What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] octadec-17-enoate?
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] octadec-17-enoate has a molecular weight of 761.03 g/mol, XLogP of 10.61, 40 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] octadec-17-enoate is sourced from PubChem (CID 134718442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).