[(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

C49H86NO10P — CID 131770153

IUPAC[(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
SMILESCCCCCc1oc(CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCc2oc(CCCCC)c(C)c2C)c(C)c1C
InChIInChI=1S/C49H86NO10P/c1-7-9-23-29-44-39(3)41(5)46(59-44)31-25-19-15-11-13-17-21-27-33-48(51)55-37-43(38-57-61(53,54)56-36-35-50)58-49(52)34-28-22-18-14-12-16-20-26-32-47-42(6)40(4)45(60-47)30-24-10-8-2/h43H,7-38,50H2,1-6H3,(H,53,54)/t43-/m1/s1
InChIKeyIBAYQVACCJSDJX-VZUYHUTRSA-N
MW880.20 g/mol
LogP12.93
Rot. Bonds39

About [(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

[(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 (PubChem CID 131770153) has the molecular formula C49H86NO10P and a molecular weight of 880.20 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID131770153
Molecular FormulaC49H86NO10P
Molecular Weight880.20 g/mol
Exact Mass879.60
IUPAC Name[(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
SMILESCCCCCc1oc(CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCc2oc(CCCCC)c(C)c2C)c(C)c1C
InChIInChI=1S/C49H86NO10P/c1-7-9-23-29-44-39(3)41(5)46(59-44)31-25-19-15-11-13-17-21-27-33-48(51)55-37-43(38-57-61(53,54)56-36-35-50)58-49(52)34-28-22-18-14-12-16-20-26-32-47-42(6)40(4)45(60-47)30-24-10-8-2/h43H,7-38,50H2,1-6H3,(H,53,54)/t43-/m1/s1
InChIKeyIBAYQVACCJSDJX-VZUYHUTRSA-N
XLogP12.93
TPSA160.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.20
LogP ≤ 512.93
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)-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-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)-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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate
CID 156988218
[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate
CID 131820875
[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
CID 131821809
[(2R)-1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate
CID 131821822
2-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 131770091
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] pentacosanoate
CID 134732824
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexanoyloxypropyl] dodecanoate
CID 163184852

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCc1oc(CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCc2oc(CCCCC)c(C)c2C)c(C)c1C.
What is the InChIKey of [(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?
The InChIKey is IBAYQVACCJSDJX-VZUYHUTRSA-N. The full InChI is InChI=1S/C49H86NO10P/c1-7-9-23-29-44-39(3)41(5)46(59-44)31-25-19-15-11-13-17-21-27-33-48(51)55-37-43(38-57-61(53,54)56-36-35-50)58-49(52)34-28-22-18-14-12-16-20-26-32-47-42(6)40(4)45(60-47)30-24-10-8-2/h43H,7-38,50H2,1-6H3,(H,53,54)/t43-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 880.20 g/mol, XLogP of 12.93, 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-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate is sourced from PubChem (CID 131770153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).