chempirical

Schisantherin B

C28H34O9CAS 58546-55-7514.57 g/mol

Open in Covalent MOL file
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AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C28H34O9
Molar mass
514.57 g/mol
Exact mass
514.2203 Da
logP
4.61Crippen estimate
Polar surface area
101.9 Ų
H-bond donors / acceptors
1 / 9
Rotatable bonds
6

Identifiers

CAS number
58546-55-7
SMILES
CC=C(C)C(=O)OC1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)CC(C)C1(C)O
InChIKey
BKGUPIVDQHHVMV-UHFFFAOYSA-N
InChI
InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3

Weigh it out

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

Names and synonyms

8 names
  • 2-Butenoic acid, 2-methyl-, (5S,6S,7S,13aS)-5,6,7,8-tetrahydro-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl ester, (2Z)-
  • 2-Butenoic acid, 2-methyl-, 5,6,7,8-tetrahydro-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl ester, stereoisomer
  • Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole, 2-butenoic acid deriv.
  • Gomisin B
  • Wuweizi ester B
  • Schizantherin B
  • Angeloygomisin Q
  • (-)-Schisantherin B

Work with Schisantherin B

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

Schisantherin A58546-56-870 % similar Angeloylgomisin H66056-22-258 % similar Gomisin A58546-54-651 % similar Benzoylgomisin O130783-32-345 % similar Schisandrin B61281-37-644 % similar Gomisin N69176-52-944 % similar Schisandrin7432-28-242 % similar Schisandrin C61301-33-540 % similar

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

Same formula

Nomilin1063-77-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook