[(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

C48H84NO10P — CID 131770169

IUPAC[(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
SMILESCCCCCc1cc(C)c(CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCc2oc(CCCCC)c(C)c2C)COP(=O)(O)OCCN)o1
InChIInChI=1S/C48H84NO10P/c1-6-8-22-28-42-36-39(3)44(57-42)29-24-18-16-17-21-27-33-48(51)58-43(38-56-60(52,53)55-35-34-49)37-54-47(50)32-26-20-15-13-11-10-12-14-19-25-31-46-41(5)40(4)45(59-46)30-23-9-7-2/h36,43H,6-35,37-38,49H2,1-5H3,(H,52,53)/t43-/m1/s1
InChIKeyYIJSTZXJWKZMSD-VZUYHUTRSA-N
MW866.17 g/mol
LogP12.62
Rot. Bonds39

About [(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

[(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 (PubChem CID 131770169) has the molecular formula C48H84NO10P and a molecular weight of 866.17 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID131770169
Molecular FormulaC48H84NO10P
Molecular Weight866.17 g/mol
Exact Mass865.58
IUPAC Name[(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
SMILESCCCCCc1cc(C)c(CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCc2oc(CCCCC)c(C)c2C)COP(=O)(O)OCCN)o1
InChIInChI=1S/C48H84NO10P/c1-6-8-22-28-42-36-39(3)44(57-42)29-24-18-16-17-21-27-33-48(51)58-43(38-56-60(52,53)55-35-34-49)37-54-47(50)32-26-20-15-13-11-10-12-14-19-25-31-46-41(5)40(4)45(59-46)30-23-9-7-2/h36,43H,6-35,37-38,49H2,1-5H3,(H,52,53)/t43-/m1/s1
InChIKeyYIJSTZXJWKZMSD-VZUYHUTRSA-N
XLogP12.62
TPSA160.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.17
LogP ≤ 512.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(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)-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-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate
CID 131770153
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
CID 131770162
[(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
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-[[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
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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCc1cc(C)c(CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCc2oc(CCCCC)c(C)c2C)COP(=O)(O)OCCN)o1.
What is the InChIKey of [(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?
The InChIKey is YIJSTZXJWKZMSD-VZUYHUTRSA-N. The full InChI is InChI=1S/C48H84NO10P/c1-6-8-22-28-42-36-39(3)44(57-42)29-24-18-16-17-21-27-33-48(51)58-43(38-56-60(52,53)55-35-34-49)37-54-47(50)32-26-20-15-13-11-10-12-14-19-25-31-46-41(5)40(4)45(59-46)30-23-9-7-2/h36,43H,6-35,37-38,49H2,1-5H3,(H,52,53)/t43-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 866.17 g/mol, XLogP of 12.62, 39 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 131770169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).