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Also known as: 154-61-0, 0b99ic5k2e, Methyl 5-methoxy-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate, Unii-0b99ic5k2e, Primulaveroside, Primulaverin [mi]

Molecular Formula

C₂₀H₂₈O₁₃

Molecular Weight

476.4 g/mol

InChI Key

CDWVFJJMYKSVHM-HSMQXHTESA-N

FDA UNII

0B99IC5K2E

1 2D Structure

Primulaverin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 5-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate

2.1.2 InChI

InChI=1S/C20H28O13/c1-28-8-3-4-11(9(5-8)18(27)29-2)32-20-17(26)15(24)14(23)12(33-20)7-31-19-16(25)13(22)10(21)6-30-19/h3-5,10,12-17,19-26H,6-7H2,1-2H3/t10-,12-,13+,14-,15+,16-,17-,19+,20-/m1/s1

2.1.3 InChI Key

CDWVFJJMYKSVHM-HSMQXHTESA-N

2.1.4 Canonical SMILES

COC1=CC(=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)C(=O)OC

2.1.5 Isomeric SMILES

COC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)C(=O)OC

2.2 Other Identifiers

2.2.1 UNII

0B99IC5K2E

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 154-61-0

2. 0b99ic5k2e

3. Methyl 5-methoxy-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate

4. Unii-0b99ic5k2e

5. Primulaveroside

6. Primulaverin [mi]

7. Primulaverin , Hplc Grade

8. Schembl377184

9. Dtxsid00934891

10. Zinc101651097

11. Q27236571

12. 2-hydroxy-5-methoxy-methyl Benzoate-2-primeveroside

13. Methyl 5-methoxy-2-[(6-o-pentopyranosylhexopyranosyl)oxy]benzoate

14. Benzoic Acid, 5-methoxy-2-((6-o-.beta.-d-xylopyranosyl-.beta.-d-glucopyranosyl)oxy)-, Methyl Ester

15. Benzoic Acid, 5-methoxy-2-((6-o-beta-d-xylopyranosyl-beta-d-glucopyranosyl)oxy)-, Methyl Ester

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₈O₁₃
Molecular Weight	476.4 g/mol
XLogP3	-2.5
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	8
Exact Mass	476.15299094 g/mol
Monoisotopic Mass	476.15299094 g/mol
Topological Polar Surface Area	194 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	635
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1