(2R)-2-amino-3-[[(2S)-2-dodecanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C36H68NO10P — CID 134765597

IUPAC(2R)-2-amino-3-[[(2S)-2-dodecanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCC/C=C/CCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](N)C(=O)O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C36H68NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-34(38)44-29-32(30-45-48(42,43)46-31-33(37)36(40)41)47-35(39)28-26-24-22-19-12-10-8-6-4-2/h13-14,32-33H,3-12,15-31,37H2,1-2H3,(H,40,41)(H,42,43)/b14-13+/t32-,33+/m0/s1
InChIKeyRXZIHSDEGNNATK-YJUSIFNBSA-N
MW705.91 g/mol
LogP8.95
Rot. Bonds35

About (2R)-2-amino-3-[[(2S)-2-dodecanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2R)-2-amino-3-[[(2S)-2-dodecanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134765597) has the molecular formula C36H68NO10P and a molecular weight of 705.91 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2S)-2-dodecanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[(2S)-2-dodecanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID134765597
Molecular FormulaC36H68NO10P
Molecular Weight705.91 g/mol
Exact Mass705.46
IUPAC Name(2R)-2-amino-3-[[(2S)-2-dodecanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCC/C=C/CCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](N)C(=O)O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C36H68NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-34(38)44-29-32(30-45-48(42,43)46-31-33(37)36(40)41)47-35(39)28-26-24-22-19-12-10-8-6-4-2/h13-14,32-33H,3-12,15-31,37H2,1-2H3,(H,40,41)(H,42,43)/b14-13+/t32-,33+/m0/s1
InChIKeyRXZIHSDEGNNATK-YJUSIFNBSA-N
XLogP8.95
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.91
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[[(2S)-3-hexacosanoyloxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134755588
2-amino-3-[hydroxy-[2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 138314998
(2R)-2-amino-3-[[(2S)-3-henicosanoyloxy-2-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134719059
(2S)-2-amino-3-[[(2R)-3-[(E)-docos-13-enoyl]oxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134779147
2-amino-3-[hydroxy-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 25245395
(2S)-2-amino-3-[[(2S)-3-dodecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134780683
2-amino-3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138141358
2-amino-3-[[3-henicosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138291117
(2R)-2-amino-3-[[(2S)-3-henicosanoyloxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134747541
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(E)-icos-11-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 134781079
(2S)-2-amino-3-[[(2R)-2-heptadecanoyloxy-3-[(E)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134756687
2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138172073

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(2S)-2-dodecanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of (2R)-2-amino-3-[[(2S)-2-dodecanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134765597) is (2R)-2-amino-3-[[(2S)-2-dodecanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[(2S)-2-dodecanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[(2S)-2-dodecanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](N)C(=O)O)OC(=O)CCCCCCCCCCC.
What is the InChIKey of (2R)-2-amino-3-[[(2S)-2-dodecanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is RXZIHSDEGNNATK-YJUSIFNBSA-N. The full InChI is InChI=1S/C36H68NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-34(38)44-29-32(30-45-48(42,43)46-31-33(37)36(40)41)47-35(39)28-26-24-22-19-12-10-8-6-4-2/h13-14,32-33H,3-12,15-31,37H2,1-2H3,(H,40,41)(H,42,43)/b14-13+/t32-,33+/m0/s1.
What are the key properties of (2R)-2-amino-3-[[(2S)-2-dodecanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
(2R)-2-amino-3-[[(2S)-2-dodecanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 705.91 g/mol, XLogP of 8.95, 35 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[(2S)-2-dodecanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134765597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).