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

C29H56NNa2O9P — CID 140555825

IUPACdisodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H](COCOCCCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C29H58NO9P.2Na/c1-3-4-5-6-7-8-9-10-12-15-18-21-29(32)39-28(25-38-40(33,34)35)24-37-26-36-23-20-17-14-11-13-16-19-22-30-27(2)31;;/h28H,3-26H2,1-2H3,(H,30,31)(H2,33,34,35);;/q;2*+1/p-2/t28-;;/m0../s1
InChIKeyCMNBBKCCCIPEHL-ZXVJYWQYSA-L
MW639.72 g/mol
LogP-0.69
Rot. Bonds30

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

disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate (PubChem CID 140555825) has the molecular formula C29H56NNa2O9P and a molecular weight of 639.72 g/mol. Its IUPAC name is disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate
PubChem CID140555825
Molecular FormulaC29H56NNa2O9P
Molecular Weight639.72 g/mol
Exact Mass639.35
IUPAC Namedisodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H](COCOCCCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C29H58NO9P.2Na/c1-3-4-5-6-7-8-9-10-12-15-18-21-29(32)39-28(25-38-40(33,34)35)24-37-26-36-23-20-17-14-11-13-16-19-22-30-27(2)31;;/h28H,3-26H2,1-2H3,(H,30,31)(H2,33,34,35);;/q;2*+1/p-2/t28-;;/m0../s1
InChIKeyCMNBBKCCCIPEHL-ZXVJYWQYSA-L
XLogP-0.69
TPSA146.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.72
LogP ≤ 5-0.69
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;[(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
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;[(2S)-3-(15-acetamidopentadecanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 59522517

Frequently Asked Questions

What is the IUPAC name of disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate?
The IUPAC name of disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate (CID 140555825) is disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate.
What is the SMILES notation for disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate?
The canonical SMILES for disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate is CCCCCCCCCCCCCC(=O)O[C@@H](COCOCCCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate?
The InChIKey is CMNBBKCCCIPEHL-ZXVJYWQYSA-L. The full InChI is InChI=1S/C29H58NO9P.2Na/c1-3-4-5-6-7-8-9-10-12-15-18-21-29(32)39-28(25-38-40(33,34)35)24-37-26-36-23-20-17-14-11-13-16-19-22-30-27(2)31;;/h28H,3-26H2,1-2H3,(H,30,31)(H2,33,34,35);;/q;2*+1/p-2/t28-;;/m0../s1.
What are the key properties of disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate?
disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate has a molecular weight of 639.72 g/mol, XLogP of -0.69, 30 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-tetradecanoyloxypropyl] phosphate is sourced from PubChem (CID 140555825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).