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Isoviolanthin

CAT: 0127-BUP00278-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00278-01Size:1 mg
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CAS Number
40788-84-9
Purity
=98%
Smiles
C[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)cc1

Chemical Information

Isoviolanthin

Isoviolanthin has been reported in Passiflora sexflora, Dendrobium crystallinum, and Angiopteris evecta with data available.

CAS Number40788-84-9
PubChem CID101422758
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
Molecular FormulaC27H30O14
Molecular Weight578.5
XLogP-1.8
Topological Polar Surface Area247
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count14
Rotatable Bond Count4
Heavy Atom Count41
Formal Charge0
Complexity970
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)26(39-8)15-19(33)14-11(30)6-12(9-2-4-10(29)5-3-9)40-25(14)16(20(15)34)27-24(38)22(36)18(32)13(7-28)41-27/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1
InChIKey
TWBWSPDILHVKEV-RSPRXDBDSA-N
Chemical Structure
2D Structure
2D structure of Isoviolanthin
CAS: 40788-84-9
CID: 101422758
Formula: C27H30O14
MW: 578.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight578.5
XLogP3-1.8
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count14
Rotatable Bond Count4
Exact Mass578.16355563
Monoisotopic Mass578.16355563
Topological Polar Surface Area247 Ų
Heavy Atom Count41
Formal Charge0
Complexity970
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5754329Isoviolanthin
HY-N6896RIsoviolanthin (Standard)

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