[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(12,12-dimethyltridecanoyloxy)propan-2-yl] pentadecanoate

C35H70NO8P — CID 176746409

IUPAC[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(12,12-dimethyltridecanoyloxy)propan-2-yl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC(C)(C)C)COP(=O)(O)OCCN
InChIInChI=1S/C35H70NO8P/c1-5-6-7-8-9-10-11-12-13-17-20-23-26-34(38)44-32(31-43-45(39,40)42-29-28-36)30-41-33(37)25-22-19-16-14-15-18-21-24-27-35(2,3)4/h32H,5-31,36H2,1-4H3,(H,39,40)/t32-/m0/s1
InChIKeyRQYRHIKZSNZCST-YTTGMZPUSA-N
MW663.92 g/mol
LogP9.57
Rot. Bonds32

About [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(12,12-dimethyltridecanoyloxy)propan-2-yl] pentadecanoate

[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(12,12-dimethyltridecanoyloxy)propan-2-yl] pentadecanoate (PubChem CID 176746409) has the molecular formula C35H70NO8P and a molecular weight of 663.92 g/mol. Its IUPAC name is [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(12,12-dimethyltridecanoyloxy)propan-2-yl] pentadecanoate.

Molecular Properties

Compound Name[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(12,12-dimethyltridecanoyloxy)propan-2-yl] pentadecanoate
PubChem CID176746409
Molecular FormulaC35H70NO8P
Molecular Weight663.92 g/mol
Exact Mass663.48
IUPAC Name[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(12,12-dimethyltridecanoyloxy)propan-2-yl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC(C)(C)C)COP(=O)(O)OCCN
InChIInChI=1S/C35H70NO8P/c1-5-6-7-8-9-10-11-12-13-17-20-23-26-34(38)44-32(31-43-45(39,40)42-29-28-36)30-41-33(37)25-22-19-16-14-15-18-21-24-27-35(2,3)4/h32H,5-31,36H2,1-4H3,(H,39,40)/t32-/m0/s1
InChIKeyRQYRHIKZSNZCST-YTTGMZPUSA-N
XLogP9.57
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.92
LogP ≤ 59.57
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 [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(12,12-dimethyltridecanoyloxy)propan-2-yl] pentadecanoate?
The IUPAC name of [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(12,12-dimethyltridecanoyloxy)propan-2-yl] pentadecanoate (CID 176746409) is [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(12,12-dimethyltridecanoyloxy)propan-2-yl] pentadecanoate.
What is the SMILES notation for [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(12,12-dimethyltridecanoyloxy)propan-2-yl] pentadecanoate?
The canonical SMILES for [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(12,12-dimethyltridecanoyloxy)propan-2-yl] pentadecanoate is CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC(C)(C)C)COP(=O)(O)OCCN.
What is the InChIKey of [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(12,12-dimethyltridecanoyloxy)propan-2-yl] pentadecanoate?
The InChIKey is RQYRHIKZSNZCST-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H70NO8P/c1-5-6-7-8-9-10-11-12-13-17-20-23-26-34(38)44-32(31-43-45(39,40)42-29-28-36)30-41-33(37)25-22-19-16-14-15-18-21-24-27-35(2,3)4/h32H,5-31,36H2,1-4H3,(H,39,40)/t32-/m0/s1.
What are the key properties of [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(12,12-dimethyltridecanoyloxy)propan-2-yl] pentadecanoate?
[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(12,12-dimethyltridecanoyloxy)propan-2-yl] pentadecanoate has a molecular weight of 663.92 g/mol, XLogP of 9.57, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(12,12-dimethyltridecanoyloxy)propan-2-yl] pentadecanoate is sourced from PubChem (CID 176746409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).