[(2R)-1-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentanoyloxy-3-propanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate

C47H90O17P2 — CID 163410135

IUPAC[(2R)-1-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentanoyloxy-3-propanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC)OC(=O)CCCC
InChIInChI=1S/C47H90O17P2/c1-5-9-12-14-16-18-19-20-21-22-23-25-27-29-31-34-47(52)64-43(38-58-45(50)33-30-28-26-24-17-15-13-10-6-2)40-62-66(55,56)60-36-41(48)35-59-65(53,54)61-39-42(37-57-44(49)8-4)63-46(51)32-11-7-3/h41-43,48H,5-40H2,1-4H3,(H,53,54)(H,55,56)/t41-,42+,43+/m0/s1
InChIKeyYIFUXNXIIDJODO-VDXPIPGDSA-N
MW989.17 g/mol
LogP11.31
Rot. Bonds48

About [(2R)-1-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentanoyloxy-3-propanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate

[(2R)-1-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentanoyloxy-3-propanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate (PubChem CID 163410135) has the molecular formula C47H90O17P2 and a molecular weight of 989.17 g/mol. Its IUPAC name is [(2R)-1-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentanoyloxy-3-propanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate.

Molecular Properties

Compound Name[(2R)-1-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentanoyloxy-3-propanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate
PubChem CID163410135
Molecular FormulaC47H90O17P2
Molecular Weight989.17 g/mol
Exact Mass988.57
IUPAC Name[(2R)-1-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentanoyloxy-3-propanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC)OC(=O)CCCC
InChIInChI=1S/C47H90O17P2/c1-5-9-12-14-16-18-19-20-21-22-23-25-27-29-31-34-47(52)64-43(38-58-45(50)33-30-28-26-24-17-15-13-10-6-2)40-62-66(55,56)60-36-41(48)35-59-65(53,54)61-39-42(37-57-44(49)8-4)63-46(51)32-11-7-3/h41-43,48H,5-40H2,1-4H3,(H,53,54)(H,55,56)/t41-,42+,43+/m0/s1
InChIKeyYIFUXNXIIDJODO-VDXPIPGDSA-N
XLogP11.31
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds48
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.17
LogP ≤ 511.31
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-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-heptanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-propanoyloxypropan-2-yl] octadecanoate
CID 163183473
[(2R)-2-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] heptanoate
CID 175646722
[(2R)-1-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] heptanoate
CID 171362209
[(2R)-1-[[(2S)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] undecanoate
CID 162639735
[(2R)-2-hexanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate
CID 155295744
[(2R)-2-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] dodecanoate
CID 163183405
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-undecanoyloxypropyl] octadecanoate
CID 172643869
[(2R)-1-heptadecanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] tetracosanoate
CID 156951306
[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] tetracosanoate
CID 156916183
[(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate
CID 156923073
[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] henicosanoate
CID 156909333
[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] pentacosanoate
CID 156916024

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentanoyloxy-3-propanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate?
The IUPAC name of [(2R)-1-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentanoyloxy-3-propanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate (CID 163410135) is [(2R)-1-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentanoyloxy-3-propanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate.
What is the SMILES notation for [(2R)-1-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentanoyloxy-3-propanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate?
The canonical SMILES for [(2R)-1-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentanoyloxy-3-propanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC)OC(=O)CCCC.
What is the InChIKey of [(2R)-1-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentanoyloxy-3-propanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate?
The InChIKey is YIFUXNXIIDJODO-VDXPIPGDSA-N. The full InChI is InChI=1S/C47H90O17P2/c1-5-9-12-14-16-18-19-20-21-22-23-25-27-29-31-34-47(52)64-43(38-58-45(50)33-30-28-26-24-17-15-13-10-6-2)40-62-66(55,56)60-36-41(48)35-59-65(53,54)61-39-42(37-57-44(49)8-4)63-46(51)32-11-7-3/h41-43,48H,5-40H2,1-4H3,(H,53,54)(H,55,56)/t41-,42+,43+/m0/s1.
What are the key properties of [(2R)-1-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentanoyloxy-3-propanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate?
[(2R)-1-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentanoyloxy-3-propanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate has a molecular weight of 989.17 g/mol, XLogP of 11.31, 48 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentanoyloxy-3-propanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate is sourced from PubChem (CID 163410135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).