[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] octadecanoate

C38H73O10P — CID 134786112

IUPAC[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] octadecanoate
SMILESCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-19-14-12-10-8-6-4-2/h10,12,35-36,39-40H,3-9,11,13-34H2,1-2H3,(H,43,44)/b12-10+/t35-,36+/m0/s1
InChIKeyZZGDZPQJAMVOPC-STHWGFMISA-N
MW720.97 g/mol
LogP9.67
Rot. Bonds37

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] octadecanoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] octadecanoate (PubChem CID 134786112) has the molecular formula C38H73O10P and a molecular weight of 720.97 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] octadecanoate
PubChem CID134786112
Molecular FormulaC38H73O10P
Molecular Weight720.97 g/mol
Exact Mass720.49
IUPAC Name[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] octadecanoate
SMILESCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-19-14-12-10-8-6-4-2/h10,12,35-36,39-40H,3-9,11,13-34H2,1-2H3,(H,43,44)/b12-10+/t35-,36+/m0/s1
InChIKeyZZGDZPQJAMVOPC-STHWGFMISA-N
XLogP9.67
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.97
LogP ≤ 59.67
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-[(E)-octadec-13-enoyl]oxypropyl] henicosanoate
CID 134767708
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] docosanoate
CID 52926399
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate
CID 134762439
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate
CID 52926376
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate
CID 138179216
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-7-enoate
CID 134783575
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] docosanoate
CID 134759055
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-pentadec-9-enoate
CID 138124434
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-6-enoate
CID 134779777
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadec-9-enoate
CID 75959375
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 53480618
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] octadecanoate
CID 134727113

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] octadecanoate?
The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] octadecanoate (CID 134786112) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] octadecanoate.
What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] octadecanoate?
The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] octadecanoate is CCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.
What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] octadecanoate?
The InChIKey is ZZGDZPQJAMVOPC-STHWGFMISA-N. The full InChI is InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-19-14-12-10-8-6-4-2/h10,12,35-36,39-40H,3-9,11,13-34H2,1-2H3,(H,43,44)/b12-10+/t35-,36+/m0/s1.
What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] octadecanoate?
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] octadecanoate has a molecular weight of 720.97 g/mol, XLogP of 9.67, 37 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)-tetradec-9-enoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 134786112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).