[(2R)-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

C78H143O12P — CID 118698109

IUPAC[(2R)-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C78H143O12P/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-75(79)85-69-73(89-77(81)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)71-87-91(83,84)88-72-74(90-78(82)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)70-86-76(80)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,73-74H,5-32,41-72H2,1-4H3,(H,83,84)/b37-33-,38-34-,39-35-,40-36-/t73-,74+
InChIKeyMQNZLSUYEDRVHF-PFTPYXAKSA-N
MW1303.96 g/mol
LogP24.18
Rot. Bonds72

About [(2R)-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

[(2R)-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 118698109) has the molecular formula C78H143O12P and a molecular weight of 1303.96 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R)-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID118698109
Molecular FormulaC78H143O12P
Molecular Weight1303.96 g/mol
Exact Mass1303.03
IUPAC Name[(2R)-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C78H143O12P/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-75(79)85-69-73(89-77(81)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)71-87-91(83,84)88-72-74(90-78(82)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)70-86-76(80)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,73-74H,5-32,41-72H2,1-4H3,(H,83,84)/b37-33-,38-34-,39-35-,40-36-/t73-,74+
InChIKeyMQNZLSUYEDRVHF-PFTPYXAKSA-N
XLogP24.18
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds72
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.96
LogP ≤ 524.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R)-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-henicos-11-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate
CID 138312567
[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 138241929
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-henicos-11-enoyl]oxypropyl] tricosanoate
CID 138215342
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate
CID 138132562
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 10283746
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] tricosanoate
CID 138125282
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-heptadec-9-enoate
CID 138128633
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate
CID 138295311
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-henicos-11-enoate
CID 138159799
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate
CID 138276195
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate
CID 138299037
[3-[[3-[2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate
CID 138303562

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2R)-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 118698109) is [(2R)-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2R)-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2R)-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(2R)-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is MQNZLSUYEDRVHF-PFTPYXAKSA-N. The full InChI is InChI=1S/C78H143O12P/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-75(79)85-69-73(89-77(81)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)71-87-91(83,84)88-72-74(90-78(82)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)70-86-76(80)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,73-74H,5-32,41-72H2,1-4H3,(H,83,84)/b37-33-,38-34-,39-35-,40-36-/t73-,74+.
What are the key properties of [(2R)-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
[(2R)-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 1303.96 g/mol, XLogP of 24.18, 72 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 118698109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).