2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate

C46H92NO11P — CID 175266843

IUPAC2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OCC(COP(=O)(O)O)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.NC(CO)C(=O)O
InChIInChI=1S/C43H85O8P.C3H7NO3/c1-33(2)17-11-19-35(5)21-13-23-37(7)25-15-27-39(9)29-42(44)49-31-41(32-50-52(46,47)48)51-43(45)30-40(10)28-16-26-38(8)24-14-22-36(6)20-12-18-34(3)4;4-2(1-5)3(6)7/h33-41H,11-32H2,1-10H3,(H2,46,47,48);2,5H,1,4H2,(H,6,7)
InChIKeyPZSFQCASTFNABD-UHFFFAOYSA-N
MW866.21 g/mol
LogP10.87
Rot. Bonds36

About 2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate

2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate (PubChem CID 175266843) has the molecular formula C46H92NO11P and a molecular weight of 866.21 g/mol. Its IUPAC name is 2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate.

Molecular Properties

Compound Name2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
PubChem CID175266843
Molecular FormulaC46H92NO11P
Molecular Weight866.21 g/mol
Exact Mass865.64
IUPAC Name2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OCC(COP(=O)(O)O)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.NC(CO)C(=O)O
InChIInChI=1S/C43H85O8P.C3H7NO3/c1-33(2)17-11-19-35(5)21-13-23-37(7)25-15-27-39(9)29-42(44)49-31-41(32-50-52(46,47)48)51-43(45)30-40(10)28-16-26-38(8)24-14-22-36(6)20-12-18-34(3)4;4-2(1-5)3(6)7/h33-41H,11-32H2,1-10H3,(H2,46,47,48);2,5H,1,4H2,(H,6,7)
InChIKeyPZSFQCASTFNABD-UHFFFAOYSA-N
XLogP10.87
TPSA202.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.21
LogP ≤ 510.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 87081911
[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate
CID 169049655
2-amino-3-hydroxypropanoic acid;(2-octanoyloxy-3-phosphonooxypropyl) octanoate
CID 175605123
2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 18656919
2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate
CID 102215324
[(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate
CID 131822456
[(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate
CID 131822459
2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate
CID 59988052
[(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
CID 91547575
[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18656918
[(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822398
[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 16-methylheptadecanoate
CID 131822365

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate?
The IUPAC name of 2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate (CID 175266843) is 2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate.
What is the SMILES notation for 2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate?
The canonical SMILES for 2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate is CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OCC(COP(=O)(O)O)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.NC(CO)C(=O)O.
What is the InChIKey of 2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate?
The InChIKey is PZSFQCASTFNABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85O8P.C3H7NO3/c1-33(2)17-11-19-35(5)21-13-23-37(7)25-15-27-39(9)29-42(44)49-31-41(32-50-52(46,47)48)51-43(45)30-40(10)28-16-26-38(8)24-14-22-36(6)20-12-18-34(3)4;4-2(1-5)3(6)7/h33-41H,11-32H2,1-10H3,(H2,46,47,48);2,5H,1,4H2,(H,6,7).
What are the key properties of 2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate?
2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate has a molecular weight of 866.21 g/mol, XLogP of 10.87, 36 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate is sourced from PubChem (CID 175266843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).