[(2S)-3-[[(2R)-3-[[(2S)-3-hexanoyloxy-2-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate

C69H122O17P2 — CID 171365645

IUPAC[(2S)-3-[[(2R)-3-[[(2S)-3-hexanoyloxy-2-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@H](COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/C69H122O17P2/c1-5-9-13-16-19-22-25-28-31-34-37-40-43-46-50-54-67(72)80-60-65(86-69(74)56-52-48-45-42-39-36-33-30-27-24-21-18-15-11-7-3)62-84-88(77,78)82-58-63(70)57-81-87(75,76)83-61-64(59-79-66(71)53-49-12-8-4)85-68(73)55-51-47-44-41-38-35-32-29-26-23-20-17-14-10-6-2/h19-24,28-33,63-65,70H,5-18,25-27,34-62H2,1-4H3,(H,75,76)(H,77,78)/b22-19+,23-20+,24-21+,31-28+,32-29-,33-30+/t63-,64+,65+/m1/s1
InChIKeyYTVKMVLFSKJLQK-NWSYABQRSA-N
MW1285.67 g/mol
LogP18.55
Rot. Bonds64

About [(2S)-3-[[(2R)-3-[[(2S)-3-hexanoyloxy-2-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate

[(2S)-3-[[(2R)-3-[[(2S)-3-hexanoyloxy-2-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate (PubChem CID 171365645) has the molecular formula C69H122O17P2 and a molecular weight of 1285.67 g/mol. Its IUPAC name is [(2S)-3-[[(2R)-3-[[(2S)-3-hexanoyloxy-2-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(2S)-3-[[(2R)-3-[[(2S)-3-hexanoyloxy-2-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate
PubChem CID171365645
Molecular FormulaC69H122O17P2
Molecular Weight1285.67 g/mol
Exact Mass1284.82
IUPAC Name[(2S)-3-[[(2R)-3-[[(2S)-3-hexanoyloxy-2-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@H](COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/C69H122O17P2/c1-5-9-13-16-19-22-25-28-31-34-37-40-43-46-50-54-67(72)80-60-65(86-69(74)56-52-48-45-42-39-36-33-30-27-24-21-18-15-11-7-3)62-84-88(77,78)82-58-63(70)57-81-87(75,76)83-61-64(59-79-66(71)53-49-12-8-4)85-68(73)55-51-47-44-41-38-35-32-29-26-23-20-17-14-10-6-2/h19-24,28-33,63-65,70H,5-18,25-27,34-62H2,1-4H3,(H,75,76)(H,77,78)/b22-19+,23-20+,24-21+,31-28+,32-29-,33-30+/t63-,64+,65+/m1/s1
InChIKeyYTVKMVLFSKJLQK-NWSYABQRSA-N
XLogP18.55
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds64
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.67
LogP ≤ 518.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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 [(2S)-3-[[(2R)-3-[[(2S)-3-hexanoyloxy-2-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 131818854
[(2R)-1-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 118701875
[(2R)-3-[[3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 53480379
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate
CID 118702178
[1-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 138181678
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 131766986
[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 138316166
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] octadecanoate
CID 118702500
[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138207849
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate
CID 118701856
[(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-11-enoate
CID 131767004
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] icosanoate
CID 118702723

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(2R)-3-[[(2S)-3-hexanoyloxy-2-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate?
The IUPAC name of [(2S)-3-[[(2R)-3-[[(2S)-3-hexanoyloxy-2-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate (CID 171365645) is [(2S)-3-[[(2R)-3-[[(2S)-3-hexanoyloxy-2-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate.
What is the SMILES notation for [(2S)-3-[[(2R)-3-[[(2S)-3-hexanoyloxy-2-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate?
The canonical SMILES for [(2S)-3-[[(2R)-3-[[(2S)-3-hexanoyloxy-2-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate is CCCCC/C=C/C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@H](COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC.
What is the InChIKey of [(2S)-3-[[(2R)-3-[[(2S)-3-hexanoyloxy-2-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate?
The InChIKey is YTVKMVLFSKJLQK-NWSYABQRSA-N. The full InChI is InChI=1S/C69H122O17P2/c1-5-9-13-16-19-22-25-28-31-34-37-40-43-46-50-54-67(72)80-60-65(86-69(74)56-52-48-45-42-39-36-33-30-27-24-21-18-15-11-7-3)62-84-88(77,78)82-58-63(70)57-81-87(75,76)83-61-64(59-79-66(71)53-49-12-8-4)85-68(73)55-51-47-44-41-38-35-32-29-26-23-20-17-14-10-6-2/h19-24,28-33,63-65,70H,5-18,25-27,34-62H2,1-4H3,(H,75,76)(H,77,78)/b22-19+,23-20+,24-21+,31-28+,32-29-,33-30+/t63-,64+,65+/m1/s1.
What are the key properties of [(2S)-3-[[(2R)-3-[[(2S)-3-hexanoyloxy-2-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate?
[(2S)-3-[[(2R)-3-[[(2S)-3-hexanoyloxy-2-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate has a molecular weight of 1285.67 g/mol, XLogP of 18.55, 64 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[(2R)-3-[[(2S)-3-hexanoyloxy-2-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate is sourced from PubChem (CID 171365645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).