chempirical

Validamycin

C20H35NO13CAS 37248-47-8497.49 g/mol

Open in Covalent MOL file
OHHNOHOOOHOHOHOHOHHOHOHOHO
AcetalAlcoholAlkeneEtherSecondary amine

Properties

Molecular formula
C20H35NO13
Molar mass
497.49 g/mol
Exact mass
497.2108 Da
Melting point
130–135 °C (decomposes)
logP
-6.75Crippen estimate
Polar surface area
253.0 Ų
H-bond donors / acceptors
12 / 14
Rotatable bonds
7
Stereocentres
S, S, R, R, R, R, S, S, R, R, S, S, S, Rin SMILES atom order

Identifiers

CAS number
37248-47-8
SMILES
OCC1=C[C@H](N[C@H]2C[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
JARYYMUOCXVXNK-CSLFJTBJSA-N
InChI
InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1

Weigh it out

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

Names and synonyms

10 names
  • D-Chiro-Inositol, 1,5,6-trideoxy-4-O-β-D-glucopyranosyl-5-(hydroxymethyl)-1-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-
  • D-Chiro-Inositol, 1,5,6-trideoxy-4-O-β-D-glucopyranosyl-5-(hydroxymethyl)-1-[[4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-, [1S-(1α,4α,5β,6α)]-
  • 1,5,6-Trideoxy-4-O-β-D-glucopyranosyl-5-(hydroxymethyl)-1-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-D-chiro-inositol
  • Validamycin A
  • Validacin
  • Cepex 10SL
  • Jinggangmycin A
  • Jinggangmycin
  • Jinggang
  • Jinganmycin A

Work with Validamycin

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

Acarbose56180-94-051 % similar Lactulose4618-18-245 % similar Rehmannioside D81720-08-342 % similar Lactobionic acid96-82-241 % similar Aucubin479-98-140 % similar α-D-Lactose14641-93-140 % similar β-Lactose5965-66-240 % similar Trehalose99-20-738 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia