[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate

C48H89O10P — CID 134761888

IUPAC[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C48H89O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h12,14,17-19,25,45-46,49-50H,3-11,13,15-16,20-24,26-44H2,1-2H3,(H,53,54)/b14-12+,19-17+,25-18+/t45-,46+/m0/s1
InChIKeyQQUOPTHBFMBNPN-YKYNFSITSA-N
MW857.20 g/mol
LogP13.12
Rot. Bonds45

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate (PubChem CID 134761888) has the molecular formula C48H89O10P and a molecular weight of 857.20 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate
PubChem CID134761888
Molecular FormulaC48H89O10P
Molecular Weight857.20 g/mol
Exact Mass856.62
IUPAC Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C48H89O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h12,14,17-19,25,45-46,49-50H,3-11,13,15-16,20-24,26-44H2,1-2H3,(H,53,54)/b14-12+,19-17+,25-18+/t45-,46+/m0/s1
InChIKeyQQUOPTHBFMBNPN-YKYNFSITSA-N
XLogP13.12
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.20
LogP ≤ 513.12
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)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
CID 134741014
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 52926332
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] henicosanoate
CID 52926951
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,12E)-octadeca-9,12-dienoate
CID 134717607
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (E)-icos-11-enoate
CID 134735273
[(2R)-1-decanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
CID 134755722
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (E)-docos-13-enoate
CID 134719830
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate
CID 138211751
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
CID 138192286
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
CID 138261205
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
CID 138146878
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] henicosanoate
CID 138203742

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate?
The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate (CID 134761888) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate.
What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate?
The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate?
The InChIKey is QQUOPTHBFMBNPN-YKYNFSITSA-N. The full InChI is InChI=1S/C48H89O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h12,14,17-19,25,45-46,49-50H,3-11,13,15-16,20-24,26-44H2,1-2H3,(H,53,54)/b14-12+,19-17+,25-18+/t45-,46+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate?
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate has a molecular weight of 857.20 g/mol, XLogP of 13.12, 45 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-tetracos-15-enoate is sourced from PubChem (CID 134761888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).