chempirical

Rubrofusarin gentiobioside

C27H32O15CAS 24577-90-0596.54 g/mol

Open in Covalent MOL file
OOOOOOHOHOHOHOHOHHOOHOO
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

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

Weigh it out

Type any one amount. The others follow from the molar mass.

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

Similar compounds

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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

PubChem CAS Common Chemistry NIST WebBook