[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] henicosanoate

C70H136O17P2 — CID 156912707

IUPAC[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C70H136O17P2/c1-7-11-13-15-17-18-19-20-21-22-23-24-25-26-27-36-42-48-54-69(74)86-66(59-81-68(73)53-47-41-35-30-28-33-38-44-50-62(5)9-3)61-85-89(78,79)83-57-64(71)56-82-88(76,77)84-60-65(58-80-67(72)52-46-40-32-16-14-12-8-2)87-70(75)55-49-43-37-31-29-34-39-45-51-63(6)10-4/h62-66,71H,7-61H2,1-6H3,(H,76,77)(H,78,79)/t62?,63?,64-,65+,66+/m0/s1
InChIKeyWLDVJQJIYBOGFD-RDNBTWMMSA-N
MW1311.79 g/mol
LogP19.99
Rot. Bonds69

About [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] henicosanoate

[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] henicosanoate (PubChem CID 156912707) has the molecular formula C70H136O17P2 and a molecular weight of 1311.79 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] henicosanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] henicosanoate
PubChem CID156912707
Molecular FormulaC70H136O17P2
Molecular Weight1311.79 g/mol
Exact Mass1310.93
IUPAC Name[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C70H136O17P2/c1-7-11-13-15-17-18-19-20-21-22-23-24-25-26-27-36-42-48-54-69(74)86-66(59-81-68(73)53-47-41-35-30-28-33-38-44-50-62(5)9-3)61-85-89(78,79)83-57-64(71)56-82-88(76,77)84-60-65(58-80-67(72)52-46-40-32-16-14-12-8-2)87-70(75)55-49-43-37-31-29-34-39-45-51-63(6)10-4/h62-66,71H,7-61H2,1-6H3,(H,76,77)(H,78,79)/t62?,63?,64-,65+,66+/m0/s1
InChIKeyWLDVJQJIYBOGFD-RDNBTWMMSA-N
XLogP19.99
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds69
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.79
LogP ≤ 519.99
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-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(18-methylicosanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
CID 156915161
[(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 18-methylicosanoate
CID 156923012
[(2R)-1-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-nonadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate
CID 156955382
[(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] heptadecanoate
CID 131824335
[(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate
CID 156939159
[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] pentacosanoate
CID 156937340
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] docosanoate
CID 156938736
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate
CID 156944970
[(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] tricosanoate
CID 156958835
[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] pentacosanoate
CID 156937212
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] henicosanoate
CID 156935846
[(2R)-1-heptadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate
CID 156945005

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] henicosanoate?
The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] henicosanoate (CID 156912707) is [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] henicosanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] henicosanoate?
The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC.
What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] henicosanoate?
The InChIKey is WLDVJQJIYBOGFD-RDNBTWMMSA-N. The full InChI is InChI=1S/C70H136O17P2/c1-7-11-13-15-17-18-19-20-21-22-23-24-25-26-27-36-42-48-54-69(74)86-66(59-81-68(73)53-47-41-35-30-28-33-38-44-50-62(5)9-3)61-85-89(78,79)83-57-64(71)56-82-88(76,77)84-60-65(58-80-67(72)52-46-40-32-16-14-12-8-2)87-70(75)55-49-43-37-31-29-34-39-45-51-63(6)10-4/h62-66,71H,7-61H2,1-6H3,(H,76,77)(H,78,79)/t62?,63?,64-,65+,66+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] henicosanoate?
[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] henicosanoate has a molecular weight of 1311.79 g/mol, XLogP of 19.99, 69 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)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] henicosanoate is sourced from PubChem (CID 156912707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).