[(2R)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] dodecanoate

C26H50NO9P — CID 59521689

IUPAC[(2R)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCNC(C)=O)COP(=O)(O)O
InChIInChI=1S/C26H50NO9P/c1-3-4-5-6-7-8-9-13-16-19-26(30)36-24(22-35-37(31,32)33)21-34-25(29)18-15-12-10-11-14-17-20-27-23(2)28/h24H,3-22H2,1-2H3,(H,27,28)(H2,31,32,33)/t24-/m1/s1
InChIKeyHZVGROXYTALISO-XMMPIXPASA-N
MW551.66 g/mol
LogP5.34
Rot. Bonds25

About [(2R)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] dodecanoate

[(2R)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] dodecanoate (PubChem CID 59521689) has the molecular formula C26H50NO9P and a molecular weight of 551.66 g/mol. Its IUPAC name is [(2R)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] dodecanoate.

Molecular Properties

Compound Name[(2R)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] dodecanoate
PubChem CID59521689
Molecular FormulaC26H50NO9P
Molecular Weight551.66 g/mol
Exact Mass551.32
IUPAC Name[(2R)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCNC(C)=O)COP(=O)(O)O
InChIInChI=1S/C26H50NO9P/c1-3-4-5-6-7-8-9-13-16-19-26(30)36-24(22-35-37(31,32)33)21-34-25(29)18-15-12-10-11-14-17-20-27-23(2)28/h24H,3-22H2,1-2H3,(H,27,28)(H2,31,32,33)/t24-/m1/s1
InChIKeyHZVGROXYTALISO-XMMPIXPASA-N
XLogP5.34
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 55.34
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)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
CID 59522107
[(2S)-3-phosphonooxy-2-undecanoyloxypropyl] 14-acetamidotetradecanoate
CID 59521868
[(2R)-1-(12-acetamidododecanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
CID 89019846
[(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;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-dodecanoyloxypropyl] phosphate
CID 59522042
disodium;[(2R)-3-(12-acetamidododecanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 140555851
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 [(2R)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] dodecanoate?
The IUPAC name of [(2R)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] dodecanoate (CID 59521689) is [(2R)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] dodecanoate.
What is the SMILES notation for [(2R)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] dodecanoate?
The canonical SMILES for [(2R)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCNC(C)=O)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] dodecanoate?
The InChIKey is HZVGROXYTALISO-XMMPIXPASA-N. The full InChI is InChI=1S/C26H50NO9P/c1-3-4-5-6-7-8-9-13-16-19-26(30)36-24(22-35-37(31,32)33)21-34-25(29)18-15-12-10-11-14-17-20-27-23(2)28/h24H,3-22H2,1-2H3,(H,27,28)(H2,31,32,33)/t24-/m1/s1.
What are the key properties of [(2R)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] dodecanoate?
[(2R)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] dodecanoate has a molecular weight of 551.66 g/mol, XLogP of 5.34, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] dodecanoate is sourced from PubChem (CID 59521689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).