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[3,4,5-triacetyloxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate structure
[3,4,5-triacetyloxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate structure

[3,4,5-triacetyloxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

Iupac Name:[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CAS No.:57817-89-7
Molecular Weight:804.88
1. Names and Identifiers
1.1 Name
[3,4,5-triacetyloxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
1.2 Synonyms

28022-13-1 28022-14-2 5346-81-6 DTXSID10950709 NSC1680 NSC224303 NSC232026 NSC232027 NSC252193 phenyl 2,3,6-tri-o-acetyl-4-o-(2,3,4,6-tetra-o-acetylhexopyranosyl)-1-thiohexopyranoside PHENYL 4-O-.BETA.-D-GLUCOPYRANOSYL-1-THIO-.BETA.-D-GLUCOPYRANOSIDE, HEPTAACETATE

1.3 CAS No.
57817-89-7
1.4 CID
442089
1.5 Molecular Formula
C22H29NO2 (isomer)
1.6 Inchi
InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
1.7 InChkey
UEDUENGHJMELGK-HYDKPPNVSA-N
1.8 Canonical Smiles
CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
1.9 Isomers Smiles
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
2. 3D Conformer
3. Properties
3.1 Density
1.389
3.2 Melting Point
198°C
3.3 Refractive Index
-39.3 ° (C=6, H2O)
3.4 Flash Point
176.4°C
4. Safety and Handling
4.1 Safety Statements
S22;S24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:804.88g/mol
  • Molecular Formula:C22H29NO2
  • Compound Is Canonicalized:True
  • Exact Mass:804.378
  • Monoisotopic Mass:804.378
  • Complexity:1450
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:11
  • Hydrogen Bond Acceptor Count:18
  • Topological Polar Surface Area:295A^2
  • Heavy Atom Count:56
  • Defined Atom Stereocenter Count:20
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB8PgAAAAAAAAAAAAAAAAAAAYAAAAA0aNECBgAAAADAAAAAGgAACAAAD1SwgAMCCAAABgCI AgDSCAAAAAAgAAAAAAEAAAgRFBIAIQAiQAAFgAAHIAHI6PyPgAAAAAAAAADAAAYAACAAAYAAAAAA AA==
7. Similar Structures Products
8. Question & Answer
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