(2S)-2-amino-3-[hydroxy-[(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]phosphoryl]oxypropanoic acid

C46H94NO9P — CID 126961239

IUPAC(2S)-2-amino-3-[hydroxy-[(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]phosphoryl]oxypropanoic acid
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OC[C@H](N)C(=O)O)OCC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C46H94NO9P/c1-36(2)17-11-19-38(5)21-13-23-40(7)24-15-26-42(9)28-31-53-33-43(34-55-57(51,52)56-35-44(47)45(48)49)54-32-30-46(10,50)29-16-27-41(8)25-14-22-39(6)20-12-18-37(3)4/h36-44,50H,11-35,47H2,1-10H3,(H,48,49)(H,51,52)/t38-,39-,40-,41-,42-,43+,44+,46-/m1/s1
InChIKeyYALRQOMGANIIQK-QQLPJPLTSA-N
MW836.23 g/mol
LogP11.98
Rot. Bonds40

About (2S)-2-amino-3-[hydroxy-[(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]phosphoryl]oxypropanoic acid (PubChem CID 126961239) has the molecular formula C46H94NO9P and a molecular weight of 836.23 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[hydroxy-[(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]phosphoryl]oxypropanoic acid
PubChem CID126961239
Molecular FormulaC46H94NO9P
Molecular Weight836.23 g/mol
Exact Mass835.67
IUPAC Name(2S)-2-amino-3-[hydroxy-[(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]phosphoryl]oxypropanoic acid
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OC[C@H](N)C(=O)O)OCC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C46H94NO9P/c1-36(2)17-11-19-38(5)21-13-23-40(7)24-15-26-42(9)28-31-53-33-43(34-55-57(51,52)56-35-44(47)45(48)49)54-32-30-46(10,50)29-16-27-41(8)25-14-22-39(6)20-12-18-37(3)4/h36-44,50H,11-35,47H2,1-10H3,(H,48,49)(H,51,52)/t38-,39-,40-,41-,42-,43+,44+,46-/m1/s1
InChIKeyYALRQOMGANIIQK-QQLPJPLTSA-N
XLogP11.98
TPSA157.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.23
LogP ≤ 511.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-[hydroxy-[(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]phosphoryl]oxypropanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 72734314
[(2R)-2,3-dihydroxypropyl] [(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate
CID 126961139
[3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate
CID 42607499
(2S)-2-amino-3-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 87081911
2-amino-3-[hydroxy-(2-icosanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid
CID 165181627
2-amino-3-[(3-dodecoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165271039
2-amino-3-[(2-decanoyloxy-3-tetradecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165243652
2-amino-3-[(2-hexacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 165324221
(2S)-2-amino-3-[hydroxy-[(2R)-3-octadecoxy-2-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 52926111
2-amino-3-[hydroxy-(2-tridecanoyloxy-3-tridecoxypropoxy)phosphoryl]oxypropanoic acid
CID 165226614
2-amino-3-[hydroxy-(2-tetracosanoyloxy-3-undecoxypropoxy)phosphoryl]oxypropanoic acid
CID 165297342
2-amino-3-[hydroxy-(3-tetradecoxy-2-tricosanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165280058

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[hydroxy-[(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]phosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]phosphoryl]oxypropanoic acid (CID 126961239) is (2S)-2-amino-3-[hydroxy-[(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]phosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]phosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]phosphoryl]oxypropanoic acid is CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OC[C@H](N)C(=O)O)OCC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]phosphoryl]oxypropanoic acid?
The InChIKey is YALRQOMGANIIQK-QQLPJPLTSA-N. The full InChI is InChI=1S/C46H94NO9P/c1-36(2)17-11-19-38(5)21-13-23-40(7)24-15-26-42(9)28-31-53-33-43(34-55-57(51,52)56-35-44(47)45(48)49)54-32-30-46(10,50)29-16-27-41(8)25-14-22-39(6)20-12-18-37(3)4/h36-44,50H,11-35,47H2,1-10H3,(H,48,49)(H,51,52)/t38-,39-,40-,41-,42-,43+,44+,46-/m1/s1.
What are the key properties of (2S)-2-amino-3-[hydroxy-[(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]phosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[hydroxy-[(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]phosphoryl]oxypropanoic acid has a molecular weight of 836.23 g/mol, XLogP of 11.98, 40 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[hydroxy-[(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 126961239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).