b-D-Galactopyranoside, (3b,16a)-13,28-epoxy-16-hydroxyolean-11-en-3-yl O-b-D-xylopyranosyl-(1®2)-O-b-D-glucopyranosyl-(1®2)-6-deoxy-

Iupac Name：1,3-thiazolidine-2,4-dione

CAS No.：2295-31-0

Molecular Weight：117.12642

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1. Names and Identifiers

1.1 Name: b-D-Galactopyranoside, (3b,16a)-13,28-epoxy-16-hydroxyolean-11-en-3-yl O-b-D-xylopyranosyl-(1®2)-O-b-D-glucopyranosyl-(1®2)-6-deoxy-
1.2 Synonyms: RotundiosideG

1.3 CAS No.: 2295-31-0

1.4 CID: 5437

1.5 Molecular Formula: C₁₀H₁₁F₄NS (isomer)

1.6 Inchi: InChI=1/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)

1.7 InChkey: ZOBPZXTWZATXDG-UHFFFAOYSA-N

1.8 Canonical Smiles: C1C(=O)NC(=O)S1

1.9 Isomers Smiles: C1C(=O)NC(=O)S1

2. 3D Conformer

3. Properties

3.1 Density: 1.154

3.2 Melting Point: 123-126℃

3.3 Boiling Point: 407.3°C at 760 mmHg

3.4 Vapour: 0.000809mmHg at 25°C

3.5 Refractive Index: 1.577

4. Safety and Handling

4.1 Risk Statements: R36/37/38

4.2 Safety Statements: S24/25

4.3 HazardClass: IRRITANT

4.4 Transport: 25kgs

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

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6. Computational chemical data

Molecular Weight：117.12642g/mol
Molecular Formula：C_₁₀H_₁₁F_₄NS
Exact Mass：116.988449
Monoisotopic Mass：116.988449
Complexity：122
Rotatable Bond Count：0
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：71.5
Heavy Atom Count：7
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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