[(2S)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate

C27H52NO9P — CID 59522107

IUPAC[(2S)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCNC(C)=O)COP(=O)(O)O
InChIInChI=1S/C27H52NO9P/c1-3-4-5-6-7-8-9-10-14-17-20-27(31)37-25(23-36-38(32,33)34)22-35-26(30)19-16-13-11-12-15-18-21-28-24(2)29/h25H,3-23H2,1-2H3,(H,28,29)(H2,32,33,34)/t25-/m0/s1
InChIKeySZESAXAMHWFEPX-VWLOTQADSA-N
MW565.69 g/mol
LogP5.73
Rot. Bonds26

About [(2S)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate

[(2S)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate (PubChem CID 59522107) has the molecular formula C27H52NO9P and a molecular weight of 565.69 g/mol. Its IUPAC name is [(2S)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate.

Molecular Properties

Compound Name[(2S)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
PubChem CID59522107
Molecular FormulaC27H52NO9P
Molecular Weight565.69 g/mol
Exact Mass565.34
IUPAC Name[(2S)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCNC(C)=O)COP(=O)(O)O
InChIInChI=1S/C27H52NO9P/c1-3-4-5-6-7-8-9-10-14-17-20-27(31)37-25(23-36-38(32,33)34)22-35-26(30)19-16-13-11-12-15-18-21-28-24(2)29/h25H,3-23H2,1-2H3,(H,28,29)(H2,32,33,34)/t25-/m0/s1
InChIKeySZESAXAMHWFEPX-VWLOTQADSA-N
XLogP5.73
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.69
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-phosphonooxy-2-undecanoyloxypropyl] 14-acetamidotetradecanoate
CID 59521868
[(2R)-1-(12-acetamidododecanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
CID 89019846
[(2R)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521689
[(2R)-1-(8-acetamidooctanoyloxy)-3-phosphonooxypropan-2-yl] decanoate
CID 59520756
[(2S)-2-nonanoyloxy-3-phosphonooxypropyl] 13-acetamidotridecanoate
CID 59521695
disodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 59520971
disodium;[(2S)-3-(15-acetamidopentadecanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 59522517
disodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate
CID 59521490
disodium;[(2R)-3-(12-acetamidododecanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 140555851
disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-dodecanoyloxypropyl] phosphate
CID 59522042
disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate
CID 59521533
[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate
CID 134783924

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate?
The IUPAC name of [(2S)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate (CID 59522107) is [(2S)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate.
What is the SMILES notation for [(2S)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate?
The canonical SMILES for [(2S)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate is CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCNC(C)=O)COP(=O)(O)O.
What is the InChIKey of [(2S)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate?
The InChIKey is SZESAXAMHWFEPX-VWLOTQADSA-N. The full InChI is InChI=1S/C27H52NO9P/c1-3-4-5-6-7-8-9-10-14-17-20-27(31)37-25(23-36-38(32,33)34)22-35-26(30)19-16-13-11-12-15-18-21-28-24(2)29/h25H,3-23H2,1-2H3,(H,28,29)(H2,32,33,34)/t25-/m0/s1.
What are the key properties of [(2S)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate?
[(2S)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate has a molecular weight of 565.69 g/mol, XLogP of 5.73, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate is sourced from PubChem (CID 59522107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).