(4aS,5R,6S)-6-[[3,6-Di-O-acetyl-2-O-benzoyl-4-O-[3-(β-D-glucopyranosyloxy)-2-hydroxybenzoyl]-β-D-glucopyranosyl]oxy]-5-ethenyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one
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![(4aS,5R,6S)-6-[[3,6-Di-O-acetyl-2-O-benzoyl-4-O-[3-(β-D-glucopyranosyloxy)-2-hydroxybenzoyl]-β-D-glucopyranosyl]oxy]-5-ethenyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/74faa0909dff4329aa8ff4c31a351bd9.png "(4aS,5R,6S)-6-[[3,6-Di-O-acetyl-2-O-benzoyl-4-O-[3-(β-D-glucopyranosyloxy)-2-hydroxybenzoyl]-β-D-glucopyranosyl]oxy]-5-ethenyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one")
(4aS,5R,6S)-6-[[3,6-Di-O-acetyl-2-O-benzoyl-4-O-[3-(β-D-glucopyranosyloxy)-2-hydroxybenzoyl]-β-D-glucopyranosyl]oxy]-5-ethenyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one
structure -
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CAS No:
87686-79-1
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Formula:
C40H44O20
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Chemical Name:
(4aS,5R,6S)-6-[[3,6-Di-O-acetyl-2-O-benzoyl-4-O-[3-(β-D-glucopyranosyloxy)-2-hydroxybenzoyl]-β-D-glucopyranosyl]oxy]-5-ethenyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one
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Synonyms:
1H,3H-Pyrano[3,4-c]pyran-1-one,6-[[3,6-di-O-acetyl-2-O-benzoyl-4-O-[3-(β-D-glucopyranosyloxy)-2-hydroxybenzoyl]-β-D-glucopyranosyl]oxy]-5-ethenyl-4,4a,5,6-tetrahydro-,(4aS,5R,6S)-;Benzoic acid,3-(β-D-glucopyranosyloxy)-2-hydroxy-,ester with 6-[(3,6-di-O-acetyl-2-O-benzoyl-β-D-glucopyranosyl)oxy]-5-ethenyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one,[4aS-(4aα,5β,6α)]-;1H,3H-Pyrano[3,4-c]pyran,benzoic acid deriv.;(4aS,5R,6S)-6-[[3,6-Di-O-acetyl-2-O-benzoyl-4-O-[3-(β-D-glucopyranosyloxy)-2-hydroxybenzoyl]-β-D-glucopyranosyl]oxy]-5-ethenyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one;Scabraside;1H,3H-Pyrano[3,4-c]pyran-1-one,6-[[3,6-di-O-acetyl-2-O-benzoyl-4-O-[3-(β-D-glucopyranosyloxy)-2-hydroxybenzoyl]-β-D-glucopyranosyl]oxy]-5-ethenyl-4,4a,5,6-tetrahydro-,[4aS-(4aα,5β,6α)]-;(1S,5R,9R)-Scabraside
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CAS No:
(4aS,5R,6S)-6-[[3,6-Di-O-acetyl-2-O-benzoyl-4-O-[3-(β-D-glucopyranosyloxy)-2-hydroxybenzoyl]-β-D-glucopyranosyl]oxy]-5-ethenyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one Basic Attributes
844.8 g/mol
844.77
Computed Properties
Molecular Weight:844.8
XLogP3:2.2
Hydrogen Bond Donor Count:5
Hydrogen Bond Acceptor Count:20
Rotatable Bond Count:17
Exact Mass:844.24259379
Monoisotopic Mass:844.24259379
Topological Polar Surface Area:279
Heavy Atom Count:60
Complexity:1580
Defined Atom Stereocenter Count:13
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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