Rubrofusarin gentiobioside

C27H32O15CAS 24577-90-0596.54 g/mol

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OOOOOHOHOHOHOHOHOOHHOOO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C27H32O15
Molar mass
596.54 g/mol
Exact mass
596.1741 Da
Melting point
252.5–254 °C
logP
-2.03Crippen estimate
Polar surface area
238.2 Ų
H-bond donors / acceptors
8 / 15
Rotatable bonds
7
Stereocentres
S, R, R, R, S, S, R, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
24577-90-0
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(=O)cc(C)oc3cc2c1
InChIKey
JIBJMBHKGBDCPN-IJTBWITGSA-N
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

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Names and synonyms

6 names
  • 4H-Naphtho[2,3-b]pyran-4-one, 6-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5-hydroxy-8-methoxy-2-methyl-
  • Glucopyranoside, 5-hydroxy-8-methoxy-2-methyl-4-oxo-4H-naphtho[2,3-b]pyran-6-yl 6-O-β-D-glucopyranosyl-, β-D-
  • 6-[(6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-5-hydroxy-8-methoxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one
  • Rubrofusarin 6-O-β-D-gentiobioside
  • Rubrofusarin 6-O-gentiobioside
  • Rubrofusarin-6-O-gentiobioside

Work with Rubrofusarin gentiobioside

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Cassiaside C119170-52-4 Eriocitrin13463-28-0

Elsewhere

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