[(2S)-1-(13-acetylsulfanyltridecanoyloxy)-3-hydroxypropan-2-yl] tetradecanoate

C32H60O6S — CID 89019843

IUPAC[(2S)-1-(13-acetylsulfanyltridecanoyloxy)-3-hydroxypropan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCSC(C)=O
InChIInChI=1S/C32H60O6S/c1-3-4-5-6-7-8-9-13-16-19-22-25-32(36)38-30(27-33)28-37-31(35)24-21-18-15-12-10-11-14-17-20-23-26-39-29(2)34/h30,33H,3-28H2,1-2H3/t30-/m0/s1
InChIKeyRGSXXHNRDZGWSW-PMERELPUSA-N
MW572.89 g/mol
LogP8.71
Rot. Bonds29

About [(2S)-1-(13-acetylsulfanyltridecanoyloxy)-3-hydroxypropan-2-yl] tetradecanoate

[(2S)-1-(13-acetylsulfanyltridecanoyloxy)-3-hydroxypropan-2-yl] tetradecanoate (PubChem CID 89019843) has the molecular formula C32H60O6S and a molecular weight of 572.89 g/mol. Its IUPAC name is [(2S)-1-(13-acetylsulfanyltridecanoyloxy)-3-hydroxypropan-2-yl] tetradecanoate.

Molecular Properties

Compound Name[(2S)-1-(13-acetylsulfanyltridecanoyloxy)-3-hydroxypropan-2-yl] tetradecanoate
PubChem CID89019843
Molecular FormulaC32H60O6S
Molecular Weight572.89 g/mol
Exact Mass572.41
IUPAC Name[(2S)-1-(13-acetylsulfanyltridecanoyloxy)-3-hydroxypropan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCSC(C)=O
InChIInChI=1S/C32H60O6S/c1-3-4-5-6-7-8-9-13-16-19-22-25-32(36)38-30(27-33)28-37-31(35)24-21-18-15-12-10-11-14-17-20-23-26-39-29(2)34/h30,33H,3-28H2,1-2H3/t30-/m0/s1
InChIKeyRGSXXHNRDZGWSW-PMERELPUSA-N
XLogP8.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.89
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628
[(2S)-3-hydroxy-2-undecanoyloxypropyl] nonadecanoate
CID 134724222
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate;(2-hexadecanoyloxy-3-hydroxypropyl) hexadecanoate;(3-hydroxy-2-pentadecanoyloxypropyl) pentadecanoate
CID 159129570
(1-heptanoyloxy-3-hydroxypropan-2-yl) heptadecanoate
CID 138262218
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805
(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 132995026

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(13-acetylsulfanyltridecanoyloxy)-3-hydroxypropan-2-yl] tetradecanoate?
The IUPAC name of [(2S)-1-(13-acetylsulfanyltridecanoyloxy)-3-hydroxypropan-2-yl] tetradecanoate (CID 89019843) is [(2S)-1-(13-acetylsulfanyltridecanoyloxy)-3-hydroxypropan-2-yl] tetradecanoate.
What is the SMILES notation for [(2S)-1-(13-acetylsulfanyltridecanoyloxy)-3-hydroxypropan-2-yl] tetradecanoate?
The canonical SMILES for [(2S)-1-(13-acetylsulfanyltridecanoyloxy)-3-hydroxypropan-2-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCSC(C)=O.
What is the InChIKey of [(2S)-1-(13-acetylsulfanyltridecanoyloxy)-3-hydroxypropan-2-yl] tetradecanoate?
The InChIKey is RGSXXHNRDZGWSW-PMERELPUSA-N. The full InChI is InChI=1S/C32H60O6S/c1-3-4-5-6-7-8-9-13-16-19-22-25-32(36)38-30(27-33)28-37-31(35)24-21-18-15-12-10-11-14-17-20-23-26-39-29(2)34/h30,33H,3-28H2,1-2H3/t30-/m0/s1.
What are the key properties of [(2S)-1-(13-acetylsulfanyltridecanoyloxy)-3-hydroxypropan-2-yl] tetradecanoate?
[(2S)-1-(13-acetylsulfanyltridecanoyloxy)-3-hydroxypropan-2-yl] tetradecanoate has a molecular weight of 572.89 g/mol, XLogP of 8.71, 29 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(13-acetylsulfanyltridecanoyloxy)-3-hydroxypropan-2-yl] tetradecanoate is sourced from PubChem (CID 89019843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).