disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-tetradecanoyloxypropyl] phosphate

C27H52NNa2O9P — CID 59521778

IUPACdisodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-tetradecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](COCOCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C27H54NO9P.2Na/c1-3-4-5-6-7-8-9-10-11-13-16-19-27(30)37-26(23-36-38(31,32)33)22-35-24-34-21-18-15-12-14-17-20-28-25(2)29;;/h26H,3-24H2,1-2H3,(H,28,29)(H2,31,32,33);;/q;2*+1/p-2/t26-;;/m1../s1
InChIKeyQRKQBWQLZGOCNU-FBHGDYMESA-L
MW611.67 g/mol
LogP-1.47
Rot. Bonds28

About disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-tetradecanoyloxypropyl] phosphate

disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-tetradecanoyloxypropyl] phosphate (PubChem CID 59521778) has the molecular formula C27H52NNa2O9P and a molecular weight of 611.67 g/mol. Its IUPAC name is disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-tetradecanoyloxypropyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-tetradecanoyloxypropyl] phosphate
PubChem CID59521778
Molecular FormulaC27H52NNa2O9P
Molecular Weight611.67 g/mol
Exact Mass611.32
IUPAC Namedisodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-tetradecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](COCOCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C27H54NO9P.2Na/c1-3-4-5-6-7-8-9-10-11-13-16-19-27(30)37-26(23-36-38(31,32)33)22-35-24-34-21-18-15-12-14-17-20-28-25(2)29;;/h26H,3-24H2,1-2H3,(H,28,29)(H2,31,32,33);;/q;2*+1/p-2/t26-;;/m1../s1
InChIKeyQRKQBWQLZGOCNU-FBHGDYMESA-L
XLogP-1.47
TPSA146.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.67
LogP ≤ 5-1.47
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;[(2S)-3-(9-acetamidononoxymethoxy)-2-undecanoyloxypropyl] phosphate
CID 91866048
disodium;[(2R)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate
CID 59522484
[(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;[(2S)-3-(15-acetamidopentadecanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 59522517

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-tetradecanoyloxypropyl] phosphate?
The IUPAC name of disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-tetradecanoyloxypropyl] phosphate (CID 59521778) is disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-tetradecanoyloxypropyl] phosphate.
What is the SMILES notation for disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-tetradecanoyloxypropyl] phosphate?
The canonical SMILES for disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-tetradecanoyloxypropyl] phosphate is CCCCCCCCCCCCCC(=O)O[C@H](COCOCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-tetradecanoyloxypropyl] phosphate?
The InChIKey is QRKQBWQLZGOCNU-FBHGDYMESA-L. The full InChI is InChI=1S/C27H54NO9P.2Na/c1-3-4-5-6-7-8-9-10-11-13-16-19-27(30)37-26(23-36-38(31,32)33)22-35-24-34-21-18-15-12-14-17-20-28-25(2)29;;/h26H,3-24H2,1-2H3,(H,28,29)(H2,31,32,33);;/q;2*+1/p-2/t26-;;/m1../s1.
What are the key properties of disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-tetradecanoyloxypropyl] phosphate?
disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-tetradecanoyloxypropyl] phosphate has a molecular weight of 611.67 g/mol, XLogP of -1.47, 28 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-tetradecanoyloxypropyl] phosphate is sourced from PubChem (CID 59521778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).