2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate

C45H89NO8P- — CID 102215324

IUPAC2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CC(=O)OC[C@H](COP(=O)([O-])OCCN)OC(=O)C[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C45H90NO8P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)31-44(47)51-33-43(34-53-55(49,50)52-30-29-46)54-45(48)32-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34,46H2,1-10H3,(H,49,50)/p-1/t37-,38-,39-,40-,41+,42+,43-/m1/s1
InChIKeyXLPHMKQBBCKEFO-XCBBIQDZSA-M
MW803.18 g/mol
LogP11.83
Rot. Bonds37

About 2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate

2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate (PubChem CID 102215324) has the molecular formula C45H89NO8P- and a molecular weight of 803.18 g/mol. Its IUPAC name is 2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate.

Molecular Properties

Compound Name2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate
PubChem CID102215324
Molecular FormulaC45H89NO8P-
Molecular Weight803.18 g/mol
Exact Mass802.63
IUPAC Name2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CC(=O)OC[C@H](COP(=O)([O-])OCCN)OC(=O)C[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C45H90NO8P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)31-44(47)51-33-43(34-53-55(49,50)52-30-29-46)54-45(48)32-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34,46H2,1-10H3,(H,49,50)/p-1/t37-,38-,39-,40-,41+,42+,43-/m1/s1
InChIKeyXLPHMKQBBCKEFO-XCBBIQDZSA-M
XLogP11.83
TPSA137.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.18
LogP ≤ 511.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate with MolForge

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Related Compounds

2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate
CID 59988052
[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18656918
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
CID 25031735
[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate
CID 169049655
[(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
CID 91547575
2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 101048357
[(2R)-2,3-bis(2,6,10,14-tetramethylpentadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177495077
2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
CID 175266843
2-aminoethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] phosphate
CID 176746411
[(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-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 101348629

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate?
The IUPAC name of 2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate (CID 102215324) is 2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate.
What is the SMILES notation for 2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate?
The canonical SMILES for 2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate is CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CC(=O)OC[C@H](COP(=O)([O-])OCCN)OC(=O)C[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of 2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate?
The InChIKey is XLPHMKQBBCKEFO-XCBBIQDZSA-M. The full InChI is InChI=1S/C45H90NO8P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)31-44(47)51-33-43(34-53-55(49,50)52-30-29-46)54-45(48)32-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34,46H2,1-10H3,(H,49,50)/p-1/t37-,38-,39-,40-,41+,42+,43-/m1/s1.
What are the key properties of 2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate?
2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate has a molecular weight of 803.18 g/mol, XLogP of 11.83, 37 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate is sourced from PubChem (CID 102215324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).