[(2R,3S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-2-nonanoyloxypropyl] nonanoate

C23H46NO9P — CID 175679204

IUPAC[(2R,3S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-2-nonanoyloxypropyl] nonanoate
SMILESCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC)[C@@H](O)OP(=O)(O)OCCN
InChIInChI=1S/C23H46NO9P/c1-3-5-7-9-11-13-15-21(25)30-19-20(23(27)33-34(28,29)31-18-17-24)32-22(26)16-14-12-10-8-6-4-2/h20,23,27H,3-19,24H2,1-2H3,(H,28,29)/t20-,23+/m1/s1
InChIKeyQTVHAPRLQANPMY-OFNKIYASSA-N
MW511.59 g/mol
LogP4.35
Rot. Bonds23

About [(2R,3S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-2-nonanoyloxypropyl] nonanoate

[(2R,3S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-2-nonanoyloxypropyl] nonanoate (PubChem CID 175679204) has the molecular formula C23H46NO9P and a molecular weight of 511.59 g/mol. Its IUPAC name is [(2R,3S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-2-nonanoyloxypropyl] nonanoate.

Molecular Properties

Compound Name[(2R,3S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-2-nonanoyloxypropyl] nonanoate
PubChem CID175679204
Molecular FormulaC23H46NO9P
Molecular Weight511.59 g/mol
Exact Mass511.29
IUPAC Name[(2R,3S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-2-nonanoyloxypropyl] nonanoate
SMILESCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC)[C@@H](O)OP(=O)(O)OCCN
InChIInChI=1S/C23H46NO9P/c1-3-5-7-9-11-13-15-21(25)30-19-20(23(27)33-34(28,29)31-18-17-24)32-22(26)16-14-12-10-8-6-4-2/h20,23,27H,3-19,24H2,1-2H3,(H,28,29)/t20-,23+/m1/s1
InChIKeyQTVHAPRLQANPMY-OFNKIYASSA-N
XLogP4.35
TPSA154.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-2-nonanoyloxypropyl] nonanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-1-hydroxy-3-nonanoyloxypropan-2-yl] dodecanoate
CID 172643356
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] heptacosanoate
CID 138132152
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] undecanoate
CID 138229553
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl] tetracosanoate
CID 53479847
[(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-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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-2-nonanoyloxypropyl] nonanoate?
The IUPAC name of [(2R,3S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-2-nonanoyloxypropyl] nonanoate (CID 175679204) is [(2R,3S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-2-nonanoyloxypropyl] nonanoate.
What is the SMILES notation for [(2R,3S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-2-nonanoyloxypropyl] nonanoate?
The canonical SMILES for [(2R,3S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-2-nonanoyloxypropyl] nonanoate is CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC)[C@@H](O)OP(=O)(O)OCCN.
What is the InChIKey of [(2R,3S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-2-nonanoyloxypropyl] nonanoate?
The InChIKey is QTVHAPRLQANPMY-OFNKIYASSA-N. The full InChI is InChI=1S/C23H46NO9P/c1-3-5-7-9-11-13-15-21(25)30-19-20(23(27)33-34(28,29)31-18-17-24)32-22(26)16-14-12-10-8-6-4-2/h20,23,27H,3-19,24H2,1-2H3,(H,28,29)/t20-,23+/m1/s1.
What are the key properties of [(2R,3S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-2-nonanoyloxypropyl] nonanoate?
[(2R,3S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-2-nonanoyloxypropyl] nonanoate has a molecular weight of 511.59 g/mol, XLogP of 4.35, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-2-nonanoyloxypropyl] nonanoate is sourced from PubChem (CID 175679204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).