disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-undecanoyloxypropyl] phosphate

C26H50NNa2O9P — CID 91866048

IUPACdisodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-undecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCC(=O)O[C@@H](COCOCCCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C26H52NO9P.2Na/c1-3-4-5-6-7-9-12-15-18-26(29)36-25(22-35-37(30,31)32)21-34-23-33-20-17-14-11-8-10-13-16-19-27-24(2)28;;/h25H,3-23H2,1-2H3,(H,27,28)(H2,30,31,32);;/q;2*+1/p-2/t25-;;/m0../s1
InChIKeyWPWQHCUEZXIZSC-WLOLSGMKSA-L
MW597.64 g/mol
LogP-1.86
Rot. Bonds27

About disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-undecanoyloxypropyl] phosphate

disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-undecanoyloxypropyl] phosphate (PubChem CID 91866048) has the molecular formula C26H50NNa2O9P and a molecular weight of 597.64 g/mol. Its IUPAC name is disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-undecanoyloxypropyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-undecanoyloxypropyl] phosphate
PubChem CID91866048
Molecular FormulaC26H50NNa2O9P
Molecular Weight597.64 g/mol
Exact Mass597.30
IUPAC Namedisodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-undecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCC(=O)O[C@@H](COCOCCCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C26H52NO9P.2Na/c1-3-4-5-6-7-9-12-15-18-26(29)36-25(22-35-37(30,31)32)21-34-23-33-20-17-14-11-8-10-13-16-19-27-24(2)28;;/h25H,3-23H2,1-2H3,(H,27,28)(H2,30,31,32);;/q;2*+1/p-2/t25-;;/m0../s1
InChIKeyWPWQHCUEZXIZSC-WLOLSGMKSA-L
XLogP-1.86
TPSA146.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.64
LogP ≤ 5-1.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate
CID 140555825
disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-dodecanoyloxypropyl] phosphate
CID 59521041
disodium;[(2S)-3-(10-acetamidodecoxymethoxy)-2-dodecanoyloxypropyl] phosphate
CID 140555853
disodium;[(2R)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate
CID 59522484
disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-tetradecanoyloxypropyl] phosphate
CID 59521778
[(2S)-1-(8-acetamidooctoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate
CID 89019855
[(2S)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate
CID 89019850
[(2R)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] undecanoate
CID 59520783
disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate
CID 59521533
disodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 59520971
disodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate
CID 59521490
disodium;[(2R)-3-(12-acetamidododecanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 140555851

Frequently Asked Questions

What is the IUPAC name of disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-undecanoyloxypropyl] phosphate?
The IUPAC name of disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-undecanoyloxypropyl] phosphate (CID 91866048) is disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-undecanoyloxypropyl] phosphate.
What is the SMILES notation for disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-undecanoyloxypropyl] phosphate?
The canonical SMILES for disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-undecanoyloxypropyl] phosphate is CCCCCCCCCCC(=O)O[C@@H](COCOCCCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-undecanoyloxypropyl] phosphate?
The InChIKey is WPWQHCUEZXIZSC-WLOLSGMKSA-L. The full InChI is InChI=1S/C26H52NO9P.2Na/c1-3-4-5-6-7-9-12-15-18-26(29)36-25(22-35-37(30,31)32)21-34-23-33-20-17-14-11-8-10-13-16-19-27-24(2)28;;/h25H,3-23H2,1-2H3,(H,27,28)(H2,30,31,32);;/q;2*+1/p-2/t25-;;/m0../s1.
What are the key properties of disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-undecanoyloxypropyl] phosphate?
disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-undecanoyloxypropyl] phosphate has a molecular weight of 597.64 g/mol, XLogP of -1.86, 27 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-undecanoyloxypropyl] phosphate is sourced from PubChem (CID 91866048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).