chempirical

Schisantherin A

C30H32O9CAS 58546-56-8536.58 g/mol

Open in Covalent MOL file
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AcetalAlcoholEsterEther

Properties

Molecular formula
C30H32O9
Molar mass
536.58 g/mol
Exact mass
536.2046 Da
Melting point
120–123 °C
logP
4.96Crippen estimate
Polar surface area
101.9 Ų
H-bond donors / acceptors
1 / 9
Rotatable bonds
6

Identifiers

CAS number
58546-56-8
SMILES
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)(O)C2OC(=O)c1ccccc1
InChIKey
UFCGDBKFOKKVAC-UHFFFAOYSA-N
InChI
InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3

Weigh it out

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

Names and synonyms

5 names
  • Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 5-benzoate, (5S,6S,7S,13aS)-
  • Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 5-benzoate, stereoisomer
  • Gomisin C
  • Wuweizi ester A
  • Schizantherin A

Work with Schisantherin A

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 B58546-55-770 % similar Benzoylgomisin O130783-32-364 % similar Gomisin A58546-54-654 % similar Schisandrin B61281-37-646 % similar Gomisin N69176-52-946 % similar Schisandrin7432-28-244 % similar Schisandrin C61301-33-542 % similar Angeloylgomisin H66056-22-240 % similar

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

Elsewhere

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