1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-[4-[6-[3,5-dimethoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2.1.2 InChI

InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15?,16?,21-,22+,23-,24+,25+,26-,27-,28+,29?,30?,33+,34-

2.1.3 InChI Key

FFDULTAFAQRACT-RGFZIUCCSA-N

2.1.4 Canonical SMILES

COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC

2.1.5 Isomeric SMILES

COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)OC

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Eleutheroside E

2.2.2 Depositor-Supplied Synonyms

1. Eleutheroside E

2. 39432-56-9

3. Eleutheroside-e

4. Schembl17580098

5. Akos030255116

6. Dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

7. (2r,3s,4r,5r,6s)-2-[4-[4-[3,5-dimethoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl) Oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

8. (2s,3r,4s,5s,6r)-2-[4-[6-[3,5-dimethoxy-4-[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

9. 4-{4-[4-(ss-l-glucopyranosyloxy)-3,5-dimethoxyphenyl]tetrahydro-1h,3h-furo[3,4-c]furan-1-yl}-2,6-dimethoxyphenyl Ss-d-glucopyranoside

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₄₆O₁₈
Molecular Weight	742.7 g/mol
XLogP3	-1.4
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	12
Exact Mass	742.26841461 g/mol
Monoisotopic Mass	742.26841461 g/mol
Topological Polar Surface Area	254 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Eleutheroside E

Eleutheroside E

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