[(2R)-2-acetyloxy-3-[[3-(3-amino-3-methylbutanoyl)oxy-2-(3,3-dimethylbutanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl] tetradecanoate

C33H62NO12P — CID 174184568

IUPAC[(2R)-2-acetyloxy-3-[[3-(3-amino-3-methylbutanoyl)oxy-2-(3,3-dimethylbutanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CC(C)(C)N)OC(=O)CC(C)(C)C)OC(C)=O
InChIInChI=1S/C33H62NO12P/c1-8-9-10-11-12-13-14-15-16-17-18-19-29(36)41-22-27(45-26(2)35)24-43-47(39,40)44-25-28(46-31(38)20-32(3,4)5)23-42-30(37)21-33(6,7)34/h27-28H,8-25,34H2,1-7H3,(H,39,40)/t27-,28?/m1/s1
InChIKeySUNJLEQETPWPQR-QXPUDEPPSA-N
MW695.83 g/mol
LogP6.31
Rot. Bonds27

About [(2R)-2-acetyloxy-3-[[3-(3-amino-3-methylbutanoyl)oxy-2-(3,3-dimethylbutanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl] tetradecanoate

[(2R)-2-acetyloxy-3-[[3-(3-amino-3-methylbutanoyl)oxy-2-(3,3-dimethylbutanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl] tetradecanoate (PubChem CID 174184568) has the molecular formula C33H62NO12P and a molecular weight of 695.83 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-[[3-(3-amino-3-methylbutanoyl)oxy-2-(3,3-dimethylbutanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl] tetradecanoate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-3-[[3-(3-amino-3-methylbutanoyl)oxy-2-(3,3-dimethylbutanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl] tetradecanoate
PubChem CID174184568
Molecular FormulaC33H62NO12P
Molecular Weight695.83 g/mol
Exact Mass695.40
IUPAC Name[(2R)-2-acetyloxy-3-[[3-(3-amino-3-methylbutanoyl)oxy-2-(3,3-dimethylbutanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CC(C)(C)N)OC(=O)CC(C)(C)C)OC(C)=O
InChIInChI=1S/C33H62NO12P/c1-8-9-10-11-12-13-14-15-16-17-18-19-29(36)41-22-27(45-26(2)35)24-43-47(39,40)44-25-28(46-31(38)20-32(3,4)5)23-42-30(37)21-33(6,7)34/h27-28H,8-25,34H2,1-7H3,(H,39,40)/t27-,28?/m1/s1
InChIKeySUNJLEQETPWPQR-QXPUDEPPSA-N
XLogP6.31
TPSA186.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.83
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate
CID 163201272
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[(2R)-2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] pentadecanoate
CID 135393490
[(2R)-2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] heptanoate
CID 171393582
[(2R)-1-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 155295761
[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138158095
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] nonadecanoate
CID 138197064
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate
CID 138220907
[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate
CID 167530367
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 138266550
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
CID 138164766
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] icosanoate
CID 138192487

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-3-[[3-(3-amino-3-methylbutanoyl)oxy-2-(3,3-dimethylbutanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl] tetradecanoate?
The IUPAC name of [(2R)-2-acetyloxy-3-[[3-(3-amino-3-methylbutanoyl)oxy-2-(3,3-dimethylbutanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl] tetradecanoate (CID 174184568) is [(2R)-2-acetyloxy-3-[[3-(3-amino-3-methylbutanoyl)oxy-2-(3,3-dimethylbutanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl] tetradecanoate.
What is the SMILES notation for [(2R)-2-acetyloxy-3-[[3-(3-amino-3-methylbutanoyl)oxy-2-(3,3-dimethylbutanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl] tetradecanoate?
The canonical SMILES for [(2R)-2-acetyloxy-3-[[3-(3-amino-3-methylbutanoyl)oxy-2-(3,3-dimethylbutanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CC(C)(C)N)OC(=O)CC(C)(C)C)OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-3-[[3-(3-amino-3-methylbutanoyl)oxy-2-(3,3-dimethylbutanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl] tetradecanoate?
The InChIKey is SUNJLEQETPWPQR-QXPUDEPPSA-N. The full InChI is InChI=1S/C33H62NO12P/c1-8-9-10-11-12-13-14-15-16-17-18-19-29(36)41-22-27(45-26(2)35)24-43-47(39,40)44-25-28(46-31(38)20-32(3,4)5)23-42-30(37)21-33(6,7)34/h27-28H,8-25,34H2,1-7H3,(H,39,40)/t27-,28?/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-3-[[3-(3-amino-3-methylbutanoyl)oxy-2-(3,3-dimethylbutanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl] tetradecanoate?
[(2R)-2-acetyloxy-3-[[3-(3-amino-3-methylbutanoyl)oxy-2-(3,3-dimethylbutanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl] tetradecanoate has a molecular weight of 695.83 g/mol, XLogP of 6.31, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-3-[[3-(3-amino-3-methylbutanoyl)oxy-2-(3,3-dimethylbutanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl] tetradecanoate is sourced from PubChem (CID 174184568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).