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Rubrofusarin gentiobioside

CAT: 0127-BUP07570-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP07570-01Size:1 mg
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CAS Number
24577-90-0
Synonyms
Rubrofusarin-6-O-beta-D-gentiobioside
Purity
=98%
Smiles
COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(cc2c1)oc(C)cc3=O

Chemical Information

Rubrofusarin gentiobioside

Rubrofusarin gentiobioside has been reported in Berchemia floribunda, Senna obtusifolia, and other organisms with data available.

CAS Number24577-90-0
PubChem CID503733
IUPAC Name5-hydroxy-8-methoxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]chromen-4-one
Molecular FormulaC27H32O15
Molecular Weight596.5
XLogP-1
Topological Polar Surface Area234
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count15
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity979
SMILES
CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C27H32O15/c1-9-3-12(29)18-13(39-9)5-10-4-11(37-2)6-14(17(10)21(18)32)40-27-25(36)23(34)20(31)16(42-27)8-38-26-24(35)22(33)19(30)15(7-28)41-26/h3-6,15-16,19-20,22-28,30-36H,7-8H2,1-2H3/t15-,16-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKey
JIBJMBHKGBDCPN-IJTBWITGSA-N
Chemical Structure
2D Structure
2D structure of Rubrofusarin gentiobioside
CAS: 24577-90-0
CID: 503733
Formula: C27H32O15
MW: 596.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight596.5
XLogP3-1
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count15
Rotatable Bond Count7
Exact Mass596.17412031
Monoisotopic Mass596.17412031
Topological Polar Surface Area234 Ų
Heavy Atom Count42
Formal Charge0
Complexity979
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

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