[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate

C67H130O17P2 — CID 131825482

IUPAC[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C67H130O17P2/c1-5-9-13-17-20-23-25-27-28-29-30-31-32-34-36-39-42-46-50-54-67(72)84-63(58-78-65(70)52-48-44-40-38-35-33-26-24-21-18-14-10-6-2)60-82-86(75,76)80-56-61(68)55-79-85(73,74)81-59-62(57-77-64(69)51-47-43-16-12-8-4)83-66(71)53-49-45-41-37-22-19-15-11-7-3/h61-63,68H,5-60H2,1-4H3,(H,73,74)(H,75,76)/t61-,62+,63+/m0/s1
InChIKeySBRGKXMPOJLACX-WJOGUDKKSA-N
MW1269.71 g/mol
LogP19.11
Rot. Bonds68

About [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate

[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate (PubChem CID 131825482) has the molecular formula C67H130O17P2 and a molecular weight of 1269.71 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate
PubChem CID131825482
Molecular FormulaC67H130O17P2
Molecular Weight1269.71 g/mol
Exact Mass1268.88
IUPAC Name[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C67H130O17P2/c1-5-9-13-17-20-23-25-27-28-29-30-31-32-34-36-39-42-46-50-54-67(72)84-63(58-78-65(70)52-48-44-40-38-35-33-26-24-21-18-14-10-6-2)60-82-86(75,76)80-56-61(68)55-79-85(73,74)81-59-62(57-77-64(69)51-47-43-16-12-8-4)83-66(71)53-49-45-41-37-22-19-15-11-7-3/h61-63,68H,5-60H2,1-4H3,(H,73,74)(H,75,76)/t61-,62+,63+/m0/s1
InChIKeySBRGKXMPOJLACX-WJOGUDKKSA-N
XLogP19.11
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds68
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.71
LogP ≤ 519.11
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-docosanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] tetracosanoate
CID 156951916
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] icosanoate
CID 156943864
[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] tricosanoate
CID 156911661
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(tridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate
CID 156932229
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-docosanoyloxypropan-2-yl] tricosanoate
CID 131824010
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octadecanoyloxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] pentacosanoate
CID 156946548
[(2R)-1-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] tetracosanoate
CID 156951451
[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] nonadecanoate
CID 156910648
[(2R)-3-[[3-[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 102383106
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate
CID 156919162
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] heptadecanoate
CID 156918186
[(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
CID 156958868

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate?
The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate (CID 131825482) is [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate?
The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate?
The InChIKey is SBRGKXMPOJLACX-WJOGUDKKSA-N. The full InChI is InChI=1S/C67H130O17P2/c1-5-9-13-17-20-23-25-27-28-29-30-31-32-34-36-39-42-46-50-54-67(72)84-63(58-78-65(70)52-48-44-40-38-35-33-26-24-21-18-14-10-6-2)60-82-86(75,76)80-56-61(68)55-79-85(73,74)81-59-62(57-77-64(69)51-47-43-16-12-8-4)83-66(71)53-49-45-41-37-22-19-15-11-7-3/h61-63,68H,5-60H2,1-4H3,(H,73,74)(H,75,76)/t61-,62+,63+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate?
[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate has a molecular weight of 1269.71 g/mol, XLogP of 19.11, 68 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate is sourced from PubChem (CID 131825482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).