[(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate

C47H96N2O11P2 — CID 91547575

IUPAC[(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](COP(=O)(OCCN)OP(=O)(O)OCCN)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C47H96N2O11P2/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)33-46(50)55-35-45(36-58-62(54,57-32-30-49)60-61(52,53)56-31-29-48)59-47(51)34-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-45H,11-36,48-49H2,1-10H3,(H,52,53)/t39?,40?,41?,42?,43?,44?,45-,62?/m1/s1
InChIKeyBLHYRQIUTLRZBF-WZXHTRSISA-N
MW927.24 g/mol
LogP12.56
Rot. Bonds42

About [(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate

[(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate (PubChem CID 91547575) has the molecular formula C47H96N2O11P2 and a molecular weight of 927.24 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate.

Molecular Properties

Compound Name[(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
PubChem CID91547575
Molecular FormulaC47H96N2O11P2
Molecular Weight927.24 g/mol
Exact Mass926.65
IUPAC Name[(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](COP(=O)(OCCN)OP(=O)(O)OCCN)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C47H96N2O11P2/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)33-46(50)55-35-45(36-58-62(54,57-32-30-49)60-61(52,53)56-31-29-48)59-47(51)34-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-45H,11-36,48-49H2,1-10H3,(H,52,53)/t39?,40?,41?,42?,43?,44?,45-,62?/m1/s1
InChIKeyBLHYRQIUTLRZBF-WZXHTRSISA-N
XLogP12.56
TPSA195.93 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.24
LogP ≤ 512.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
CID 25031735
2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate
CID 102215324
2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 18656919
[(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 91355252
(2S)-2-amino-3-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 87081911
2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate
CID 59988052
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate
CID 171120946
[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 12-methyltetradecanoate
CID 176746511
2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
CID 175266843
[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18656918
[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate
CID 169049655
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate;3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium;bromide
CID 171042960

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate?
The IUPAC name of [(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate (CID 91547575) is [(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate.
What is the SMILES notation for [(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate?
The canonical SMILES for [(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate is CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](COP(=O)(OCCN)OP(=O)(O)OCCN)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of [(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate?
The InChIKey is BLHYRQIUTLRZBF-WZXHTRSISA-N. The full InChI is InChI=1S/C47H96N2O11P2/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)33-46(50)55-35-45(36-58-62(54,57-32-30-49)60-61(52,53)56-31-29-48)59-47(51)34-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-45H,11-36,48-49H2,1-10H3,(H,52,53)/t39?,40?,41?,42?,43?,44?,45-,62?/m1/s1.
What are the key properties of [(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate?
[(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate has a molecular weight of 927.24 g/mol, XLogP of 12.56, 42 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate is sourced from PubChem (CID 91547575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).