[(2R)-1-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] heptanoate

C27H50O17P2 — CID 171362209

IUPAC[(2R)-1-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] heptanoate
SMILESCCCCCCC(=O)O[C@H](COC(=O)CCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC)OC(=O)CCC
InChIInChI=1S/C27H50O17P2/c1-5-9-10-11-14-27(32)44-23(18-38-25(30)12-6-2)20-42-46(35,36)40-16-21(28)15-39-45(33,34)41-19-22(17-37-24(29)8-4)43-26(31)13-7-3/h21-23,28H,5-20H2,1-4H3,(H,33,34)(H,35,36)/t21-,22-,23-/m1/s1
InChIKeyUPFZVUIYNHPPGB-DNVJHFABSA-N
MW708.63 g/mol
LogP3.51
Rot. Bonds28

About [(2R)-1-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] heptanoate

[(2R)-1-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] heptanoate (PubChem CID 171362209) has the molecular formula C27H50O17P2 and a molecular weight of 708.63 g/mol. Its IUPAC name is [(2R)-1-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] heptanoate.

Molecular Properties

Compound Name[(2R)-1-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] heptanoate
PubChem CID171362209
Molecular FormulaC27H50O17P2
Molecular Weight708.63 g/mol
Exact Mass708.25
IUPAC Name[(2R)-1-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] heptanoate
SMILESCCCCCCC(=O)O[C@H](COC(=O)CCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC)OC(=O)CCC
InChIInChI=1S/C27H50O17P2/c1-5-9-10-11-14-27(32)44-23(18-38-25(30)12-6-2)20-42-46(35,36)40-16-21(28)15-39-45(33,34)41-19-22(17-37-24(29)8-4)43-26(31)13-7-3/h21-23,28H,5-20H2,1-4H3,(H,33,34)(H,35,36)/t21-,22-,23-/m1/s1
InChIKeyUPFZVUIYNHPPGB-DNVJHFABSA-N
XLogP3.51
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.63
LogP ≤ 53.51
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)-2-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] heptanoate
CID 175646722
[(2R)-1-[[(2S)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] undecanoate
CID 162639735
[(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-heptanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-propanoyloxypropan-2-yl] octadecanoate
CID 163183473
[(2R)-1-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentanoyloxy-3-propanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate
CID 163410135
[(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tetradecanoate
CID 163183426
[(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentanoyloxypropan-2-yl] octanoate
CID 172643873
[(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
CID 131829247
[(2R)-2-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-henicosanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] henicosanoate
CID 156947282
[(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] pentacosanoate
CID 156927783
[(2R)-2-docosanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate
CID 156919205
[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
CID 156914996
[(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] tetracosanoate
CID 156925167

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] heptanoate?
The IUPAC name of [(2R)-1-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] heptanoate (CID 171362209) is [(2R)-1-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] heptanoate.
What is the SMILES notation for [(2R)-1-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] heptanoate?
The canonical SMILES for [(2R)-1-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] heptanoate is CCCCCCC(=O)O[C@H](COC(=O)CCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC)OC(=O)CCC.
What is the InChIKey of [(2R)-1-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] heptanoate?
The InChIKey is UPFZVUIYNHPPGB-DNVJHFABSA-N. The full InChI is InChI=1S/C27H50O17P2/c1-5-9-10-11-14-27(32)44-23(18-38-25(30)12-6-2)20-42-46(35,36)40-16-21(28)15-39-45(33,34)41-19-22(17-37-24(29)8-4)43-26(31)13-7-3/h21-23,28H,5-20H2,1-4H3,(H,33,34)(H,35,36)/t21-,22-,23-/m1/s1.
What are the key properties of [(2R)-1-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] heptanoate?
[(2R)-1-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] heptanoate has a molecular weight of 708.63 g/mol, XLogP of 3.51, 28 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] heptanoate is sourced from PubChem (CID 171362209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).