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Also known as: 71953-77-0, Lejokarpozyd [polish], Brn 5696939, [2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 6-hydroxy-2-methoxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate, 2'-hydroxybenzyl-3-methoxybenzoate 2',4-diglucoside, Leiocarposid

Molecular Formula

C₂₇H₃₄O₁₆

Molecular Weight

614.5 g/mol

InChI Key

WQQJTVODGXZMHF-WRXRYXBBSA-N

leiocarposide is a natural product found in Solidago decurrens and Solidago virgaurea with data available.

1 2D Structure

Leiocarposide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 6-hydroxy-2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

2.1.2 InChI

InChI=1S/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23-,26-,27-/m1/s1

2.1.3 InChI Key

WQQJTVODGXZMHF-WRXRYXBBSA-N

2.1.4 Canonical SMILES

COC1=C(C=CC(=C1C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

2.1.5 Isomeric SMILES

COC1=C(C=CC(=C1C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 4 Beta-glucopyranosyloxy-2-hydroxy-3-methoxybenzoyl-2-glucopyranosyloxy Benzyl Ester

2. Leiocarposid

2.2.2 Depositor-Supplied Synonyms

1. 71953-77-0

2. Lejokarpozyd [polish]

3. Brn 5696939

4. [2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 6-hydroxy-2-methoxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

5. 2'-hydroxybenzyl-3-methoxybenzoate 2',4-diglucoside

6. Leiocarposid

7. Lejokarpozyd

8. Beta-d-glucopyranoside, 2-[[[3-(beta-d-glucopyranosyloxy)-6-hydroxy-2-methoxybenzoyl]oxy]methyl]phenyl

9. Chebi:6403

10. Dtxsid90222239

11. Zinc4098873

12. Mfcd01725338

13. Beta-d-glucopyranoside, 2-(((4-(beta-d-glucopyranosyloxy)-2-hydroxy-3-methoxybenzoyl)oxy)methyl)phenyl-

14. Leiocarposide , Hplc Grade , Hplc Grade

15. Q27107192

16. 2-(beta-d-glucopyranosyloxy)benzyl 3-(beta-d-glucopyranosyloxy)-6-hydroxy-2-methoxybenzoate

17. [2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl 6-hydroxy-2-methoxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoate

18. 2-methoxy-3-(beta-d-glucopyranosyloxy)-6-hydroxybenzoic Acid 2-(beta-d-glucopyranosyloxy)benzyl Ester

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₄O₁₆
Molecular Weight	614.5 g/mol
XLogP3	-0.9
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	11
Exact Mass	614.18468499 g/mol
Monoisotopic Mass	614.18468499 g/mol
Topological Polar Surface Area	255 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	880
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1