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57817-89-7 structure

Stevioside

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
EINECS(EC#): 260-975-5
Molecular Weight:804.88
Molecular Formula:C38H60O18 (isomer)
1. Names and Identifiers
1.1 Synonyms

(4alpha)-beta-D-Glucopyranosyl 13-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)kaur-16-en-18-oate (4alpha)-beta-D-glucopyranosyl 13-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]kaur-16-en-18-oate [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-dimethyl-methylene-[?]carboxylate 0YON5MXJ9P 13-[(2-O-.beta.-D-Glucopyranosyl-.alpha.-D-glucopyranosyl)oxy]kaur-16-en-18-oic acid .beta.-D-glucopyranosyl ester 13-[(2-O-beta-D-Glucopyranosyl-alpha-D-glucopyranosyl)oxy]kaur-16-en-18-oic acid beta-D-glucopyranosyl ester 4-17-00-03618 (Beilstein Handbook Reference) 57817-89-7 AC1L9C8H AKOS015895872 AN-14547 beta-d-glucopyranosyl(1r,4as,7s,8ar,10as)-7-(2-o-(beta-d-glucopyranosyl)-alpha-d-glucopyranosyloxy)-1,4a-dimethyl-12-methyleneperhydro-7,8a-ethanophenanthren-1-carboxylate C09189 CHEBI:9271 CHEMBL444122 Diterpene glycoside DS-6711 DTXSID7021281 I06-1318 Kaur-16-en-18-oic acid,13-[(2-O-b-D-glucopyranosyl-b-D-glucopyranosyl)oxy]-,b-D-glucopyranosyl ester, (4a)- KS-00000H36 N1708 SCHEMBL33428 Steviosin UEDUENGHJMELGK-HYDKPPNVSA-N UNII-0YON5MXJ9P ZINC245224268

1.2 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
1.3 InChkey
UEDUENGHJMELGK-NISLILBQSA-N
1.4 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
1.5 Isomers Smiles
C[C@]12CCC[C@@](C1CC[C@@]34C2CC[C@@](C3)(C(=C)C4)OC5C(C(C(C(O5)COC6C(C(C
(C(O6)CO)O)O)O)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
2. 3D Conformer
3. Properties
3.1 Appearance
white powder
3.2 Density
1.53
3.3 Melting Point
198°C
3.4 Boiling Point
963.3 °C at 760 mmHg
3.5 Refractive Index
-39.3 ° (C=6, H2O)
3.6 Flash Point
290.3 °C
3.7 HS Code
2938909090
3.8 Storage temp
0-6°C
4. Safety and Handling
4.1 Safety Statements
S22;S24/25
4.2 Safety
Safety Statements:22-24/25
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
4.3 Specification

Safety Statements:22-24/25
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
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

7. Precursor and Product
8. Computational chemical data
  • Molecular Weight:804.88g/mol
  • Molecular Formula:C38H60O18
  • 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==
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