2-amino-3-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

C53H92NO12P — CID 134159914

IUPAC2-amino-3-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCc1cc(C)c(CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCc2oc(CCCCC)c(C)c2C)o1
InChIInChI=1S/C53H92NO12P/c1-6-8-26-32-45-38-42(3)48(64-45)33-28-22-18-14-10-12-16-20-24-30-36-51(55)61-39-46(40-62-67(59,60)63-41-47(54)53(57)58)65-52(56)37-31-25-21-17-13-11-15-19-23-29-35-50-44(5)43(4)49(66-50)34-27-9-7-2/h38,46-47H,6-37,39-41,54H2,1-5H3,(H,57,58)(H,59,60)
InChIKeyPAJGZNSJFANEJD-UHFFFAOYSA-N
MW966.29 g/mol
LogP13.63
Rot. Bonds44

About 2-amino-3-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134159914) has the molecular formula C53H92NO12P and a molecular weight of 966.29 g/mol. Its IUPAC name is 2-amino-3-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID134159914
Molecular FormulaC53H92NO12P
Molecular Weight966.29 g/mol
Exact Mass965.64
IUPAC Name2-amino-3-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCc1cc(C)c(CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCc2oc(CCCCC)c(C)c2C)o1
InChIInChI=1S/C53H92NO12P/c1-6-8-26-32-45-38-42(3)48(64-45)33-28-22-18-14-10-12-16-20-24-30-36-51(55)61-39-46(40-62-67(59,60)63-41-47(54)53(57)58)65-52(56)37-31-25-21-17-13-11-15-19-23-29-35-50-44(5)43(4)49(66-50)34-27-9-7-2/h38,46-47H,6-37,39-41,54H2,1-5H3,(H,57,58)(H,59,60)
InChIKeyPAJGZNSJFANEJD-UHFFFAOYSA-N
XLogP13.63
TPSA197.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds44
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.29
LogP ≤ 513.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-amino-3-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid with MolForge

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Related Compounds

2-amino-3-[[3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134159875
2-amino-3-[[3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134159884
2-amino-3-[hydroxy-[2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]phosphoryl]oxypropanoic acid
CID 134159920
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
CID 131770169
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3-methyl-5-pentylfuran-2-yl)undecanoate
CID 131770176
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate
CID 131770151
[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 11-(3-methyl-5-pentylfuran-2-yl)undecanoate
CID 131821801
2-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 131770079
[(2R)-1-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-2-yl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate
CID 131820930
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate
CID 131770148
[(2R)-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate
CID 131820948
[(2R)-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[11-(3-methyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
CID 131820916

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134159914) is 2-amino-3-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCc1cc(C)c(CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCc2oc(CCCCC)c(C)c2C)o1.
What is the InChIKey of 2-amino-3-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is PAJGZNSJFANEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H92NO12P/c1-6-8-26-32-45-38-42(3)48(64-45)33-28-22-18-14-10-12-16-20-24-30-36-51(55)61-39-46(40-62-67(59,60)63-41-47(54)53(57)58)65-52(56)37-31-25-21-17-13-11-15-19-23-29-35-50-44(5)43(4)49(66-50)34-27-9-7-2/h38,46-47H,6-37,39-41,54H2,1-5H3,(H,57,58)(H,59,60).
What are the key properties of 2-amino-3-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?
2-amino-3-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 966.29 g/mol, XLogP of 13.63, 44 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134159914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).