chempirical

Sanggenon C

C40H36O12CAS 80651-76-9708.72 g/mol

Open in Covalent MOL file
OOHOHHOOOHHOOHOOHOHO
AlcoholAlkeneEtherKetonePhenol

Properties

Molecular formula
C40H36O12
Molar mass
708.72 g/mol
Exact mass
708.2207 Da
logP
6.25Crippen estimate
Polar surface area
214.4 Ų
H-bond donors / acceptors
8 / 12
Rotatable bonds
6
Stereocentres
R, S, S, R, Sin SMILES atom order

Hazards

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

Identifiers

CAS number
80651-76-9
SMILES
CC(C)=CC[C@]12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)[C@H]4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12
InChIKey
XETHJOZXBVWLLM-HUKCQOFTSA-N
InChI
InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39-,40-/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • 11H-Benzofuro[3,2-b][1]benzopyran-11-one, 2-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-5a,10a-dihydro-1,3,8,10a-tetrahydroxy-5a-(3-methyl-2-buten-1-yl)-, (5aR,10aS)-
  • 11H-Benzofuro[3,2-b][1]benzopyran-11-one, 2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-5a,10a-dihydro-1,3,8,10a-tetrahydroxy-5a-(3-methyl-2-butenyl)-
  • 11H-Benzofuro[3,2-b][1]benzopyran-11-one, 2-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-5a,10a-dihydro-1,3,8,10a-tetrahydroxy-5a-(3-methyl-2-butenyl)-, (5aR,10aS)-
  • (5aR,10aS)-2-[(1S,5S,6R)-6-(2,4-Dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-5a,10a-dihydro-1,3,8,10a-tetrahydroxy-5a-(3-methyl-2-buten-1-yl)-11H-benzofuro[3,2-b][1]benzopyran-11-one
  • Sanggenone C

Work with Sanggenon C

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

Kushenol I99119-69-430 % similar Xanthohumol6754-58-130 % similar

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

Same formula

Sanggenon D81422-93-7

Elsewhere

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