[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

C45H75O10P — CID 134783497

IUPAC[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCC/C=C/C/C=C/CCCC
InChIInChI=1S/C45H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,25-26,42-43,46-47H,3-4,6,8-9,14-15,20,23-24,27-41H2,1-2H3,(H,50,51)/b7-5+,12-10+,13-11+,18-16+,19-17+,22-21+,26-25+/t42-,43+/m1/s1
InChIKeyZBSRTWIDGAWORR-PTSSMBOFSA-N
MW807.06 g/mol
LogP11.05
Rot. Bonds38

About [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 134783497) has the molecular formula C45H75O10P and a molecular weight of 807.06 g/mol. Its IUPAC name is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

Compound Name[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
PubChem CID134783497
Molecular FormulaC45H75O10P
Molecular Weight807.06 g/mol
Exact Mass806.51
IUPAC Name[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCC/C=C/C/C=C/CCCC
InChIInChI=1S/C45H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,25-26,42-43,46-47H,3-4,6,8-9,14-15,20,23-24,27-41H2,1-2H3,(H,50,51)/b7-5+,12-10+,13-11+,18-16+,19-17+,22-21+,26-25+/t42-,43+/m1/s1
InChIKeyZBSRTWIDGAWORR-PTSSMBOFSA-N
XLogP11.05
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.06
LogP ≤ 511.05
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'}

Analyze [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate with MolForge

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Related Compounds

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
CID 134738762
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 52926389
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 52926671
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 138271095
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-13-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 134772482
[(2R)-1-decanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
CID 134783000
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate
CID 134726178
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] henicosanoate
CID 134735610
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
CID 138315810
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] docosanoate
CID 138180732
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadeca-9,12,15-trienoyloxypropan-2-yl] octadeca-6,9,12-trienoate
CID 162809088
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate
CID 134751898

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?
The IUPAC name of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate (CID 134783497) is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate.
What is the SMILES notation for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?
The canonical SMILES for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCC/C=C/C/C=C/CCCC.
What is the InChIKey of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?
The InChIKey is ZBSRTWIDGAWORR-PTSSMBOFSA-N. The full InChI is InChI=1S/C45H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,25-26,42-43,46-47H,3-4,6,8-9,14-15,20,23-24,27-41H2,1-2H3,(H,50,51)/b7-5+,12-10+,13-11+,18-16+,19-17+,22-21+,26-25+/t42-,43+/m1/s1.
What are the key properties of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 807.06 g/mol, XLogP of 11.05, 38 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 134783497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).