disodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate

C26H48NNa2O9P — CID 59521490

IUPACdisodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate
SMILESCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C26H50NO9P.2Na/c1-3-4-5-12-16-19-26(30)36-24(22-35-37(31,32)33)21-34-25(29)18-15-13-10-8-6-7-9-11-14-17-20-27-23(2)28;;/h24H,3-22H2,1-2H3,(H,27,28)(H2,31,32,33);;/q;2*+1/p-2/t24-;;/m1../s1
InChIKeyHPNOUQAMKAQIHH-PPLJNSMQSA-L
MW595.62 g/mol
LogP-1.92
Rot. Bonds25

About disodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate

disodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate (PubChem CID 59521490) has the molecular formula C26H48NNa2O9P and a molecular weight of 595.62 g/mol. Its IUPAC name is disodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate
PubChem CID59521490
Molecular FormulaC26H48NNa2O9P
Molecular Weight595.62 g/mol
Exact Mass595.29
IUPAC Namedisodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate
SMILESCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C26H50NO9P.2Na/c1-3-4-5-12-16-19-26(30)36-24(22-35-37(31,32)33)21-34-25(29)18-15-13-10-8-6-7-9-11-14-17-20-27-23(2)28;;/h24H,3-22H2,1-2H3,(H,27,28)(H2,31,32,33);;/q;2*+1/p-2/t24-;;/m1../s1
InChIKeyHPNOUQAMKAQIHH-PPLJNSMQSA-L
XLogP-1.92
TPSA154.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.62
LogP ≤ 5-1.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

disodium;[(2S)-3-(15-acetamidopentadecanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 59522517
disodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 59520971
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
[(2S)-3-phosphonooxy-2-undecanoyloxypropyl] 14-acetamidotetradecanoate
CID 59521868
[(2S)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
CID 59522107
[(2R)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521689
[(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
[(2R)-2,3-di(decanoyloxy)propyl] phosphate
CID 86289480

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate?
The IUPAC name of disodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate (CID 59521490) is disodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate.
What is the SMILES notation for disodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate?
The canonical SMILES for disodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate is CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate?
The InChIKey is HPNOUQAMKAQIHH-PPLJNSMQSA-L. The full InChI is InChI=1S/C26H50NO9P.2Na/c1-3-4-5-12-16-19-26(30)36-24(22-35-37(31,32)33)21-34-25(29)18-15-13-10-8-6-7-9-11-14-17-20-27-23(2)28;;/h24H,3-22H2,1-2H3,(H,27,28)(H2,31,32,33);;/q;2*+1/p-2/t24-;;/m1../s1.
What are the key properties of disodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate?
disodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate has a molecular weight of 595.62 g/mol, XLogP of -1.92, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate is sourced from PubChem (CID 59521490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).