[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(20-acetylsulfanylicosylsulfanyl)oxan-2-yl]methyl acetate

C36H62O10S2 — CID 10963619

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(20-acetylsulfanylicosylsulfanyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SCCCCCCCCCCCCCCCCCCCCSC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C36H62O10S2/c1-27(37)42-26-32-33(43-28(2)38)34(44-29(3)39)35(45-30(4)40)36(46-32)48-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-47-31(5)41/h32-36H,6-26H2,1-5H3/t32-,33-,34+,35-,36+/m1/s1
InChIKeyQVOJOMLIHUFJEK-GJXDWMKPSA-N
MW719.02 g/mol
LogP8.10
Rot. Bonds27

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(20-acetylsulfanylicosylsulfanyl)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(20-acetylsulfanylicosylsulfanyl)oxan-2-yl]methyl acetate (PubChem CID 10963619) has the molecular formula C36H62O10S2 and a molecular weight of 719.02 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(20-acetylsulfanylicosylsulfanyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(20-acetylsulfanylicosylsulfanyl)oxan-2-yl]methyl acetate
PubChem CID10963619
Molecular FormulaC36H62O10S2
Molecular Weight719.02 g/mol
Exact Mass718.38
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(20-acetylsulfanylicosylsulfanyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SCCCCCCCCCCCCCCCCCCCCSC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C36H62O10S2/c1-27(37)42-26-32-33(43-28(2)38)34(44-29(3)39)35(45-30(4)40)36(46-32)48-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-47-31(5)41/h32-36H,6-26H2,1-5H3/t32-,33-,34+,35-,36+/m1/s1
InChIKeyQVOJOMLIHUFJEK-GJXDWMKPSA-N
XLogP8.10
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.02
LogP ≤ 58.10
H-Bond Donors ≤ 50
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': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(20-acetylsulfanylicosylsulfanyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(20-acetylsulfanylicosylsulfanyl)oxan-2-yl]methyl acetate (CID 10963619) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(20-acetylsulfanylicosylsulfanyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(20-acetylsulfanylicosylsulfanyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(20-acetylsulfanylicosylsulfanyl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](SCCCCCCCCCCCCCCCCCCCCSC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(20-acetylsulfanylicosylsulfanyl)oxan-2-yl]methyl acetate?
The InChIKey is QVOJOMLIHUFJEK-GJXDWMKPSA-N. The full InChI is InChI=1S/C36H62O10S2/c1-27(37)42-26-32-33(43-28(2)38)34(44-29(3)39)35(45-30(4)40)36(46-32)48-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-47-31(5)41/h32-36H,6-26H2,1-5H3/t32-,33-,34+,35-,36+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(20-acetylsulfanylicosylsulfanyl)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(20-acetylsulfanylicosylsulfanyl)oxan-2-yl]methyl acetate has a molecular weight of 719.02 g/mol, XLogP of 8.10, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(20-acetylsulfanylicosylsulfanyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 10963619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).