[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(10-ethyloctadecanoyloxy)propyl] 10-ethyloctadecanoate

C45H90NO8P — CID 22885238

IUPAC[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(10-ethyloctadecanoyloxy)propyl] 10-ethyloctadecanoate
SMILESCCCCCCCCC(CC)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC(CC)CCCCCCCC
InChIInChI=1S/C45H90NO8P/c1-5-9-11-13-19-25-31-41(7-3)33-27-21-15-17-23-29-35-44(47)51-39-43(40-53-55(49,50)52-38-37-46)54-45(48)36-30-24-18-16-22-28-34-42(8-4)32-26-20-14-12-10-6-2/h41-43H,5-40,46H2,1-4H3,(H,49,50)/t41?,42?,43-/m1/s1
InChIKeyMJYZNZJFFBCVQQ-RPOUZCTQSA-N
MW804.19 g/mol
LogP13.33
Rot. Bonds43

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(10-ethyloctadecanoyloxy)propyl] 10-ethyloctadecanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(10-ethyloctadecanoyloxy)propyl] 10-ethyloctadecanoate (PubChem CID 22885238) has the molecular formula C45H90NO8P and a molecular weight of 804.19 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(10-ethyloctadecanoyloxy)propyl] 10-ethyloctadecanoate.

Molecular Properties

Compound Name[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(10-ethyloctadecanoyloxy)propyl] 10-ethyloctadecanoate
PubChem CID22885238
Molecular FormulaC45H90NO8P
Molecular Weight804.19 g/mol
Exact Mass803.64
IUPAC Name[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(10-ethyloctadecanoyloxy)propyl] 10-ethyloctadecanoate
SMILESCCCCCCCCC(CC)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC(CC)CCCCCCCC
InChIInChI=1S/C45H90NO8P/c1-5-9-11-13-19-25-31-41(7-3)33-27-21-15-17-23-29-35-44(47)51-39-43(40-53-55(49,50)52-38-37-46)54-45(48)36-30-24-18-16-22-28-34-42(8-4)32-26-20-14-12-10-6-2/h41-43H,5-40,46H2,1-4H3,(H,49,50)/t41?,42?,43-/m1/s1
InChIKeyMJYZNZJFFBCVQQ-RPOUZCTQSA-N
XLogP13.33
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.19
LogP ≤ 513.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] hexacosanoate
CID 134762256
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] docosanoate
CID 138165440
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138205000
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] henicosanoate
CID 138229083
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] pentacosanoate
CID 134757740
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate
CID 133028493
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] pentadecanoate
CID 134780199
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
CID 163410151
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] tetracosanoate
CID 134720643
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetracosanoyloxypropyl] pentacosanoate
CID 134762682
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonanoyloxypropyl] dodecanoate
CID 164890063
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tricosanoate
CID 134784798

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(10-ethyloctadecanoyloxy)propyl] 10-ethyloctadecanoate?
The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(10-ethyloctadecanoyloxy)propyl] 10-ethyloctadecanoate (CID 22885238) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(10-ethyloctadecanoyloxy)propyl] 10-ethyloctadecanoate.
What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(10-ethyloctadecanoyloxy)propyl] 10-ethyloctadecanoate?
The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(10-ethyloctadecanoyloxy)propyl] 10-ethyloctadecanoate is CCCCCCCCC(CC)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC(CC)CCCCCCCC.
What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(10-ethyloctadecanoyloxy)propyl] 10-ethyloctadecanoate?
The InChIKey is MJYZNZJFFBCVQQ-RPOUZCTQSA-N. The full InChI is InChI=1S/C45H90NO8P/c1-5-9-11-13-19-25-31-41(7-3)33-27-21-15-17-23-29-35-44(47)51-39-43(40-53-55(49,50)52-38-37-46)54-45(48)36-30-24-18-16-22-28-34-42(8-4)32-26-20-14-12-10-6-2/h41-43H,5-40,46H2,1-4H3,(H,49,50)/t41?,42?,43-/m1/s1.
What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(10-ethyloctadecanoyloxy)propyl] 10-ethyloctadecanoate?
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(10-ethyloctadecanoyloxy)propyl] 10-ethyloctadecanoate has a molecular weight of 804.19 g/mol, XLogP of 13.33, 43 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(10-ethyloctadecanoyloxy)propyl] 10-ethyloctadecanoate is sourced from PubChem (CID 22885238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).