chempirical

Toosendanin

C30H38O11CAS 58812-37-6574.62 g/mol

Open in Covalent MOL file
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AlcoholEpoxideEsterEtherKetone

Properties

Molecular formula
C30H38O11
Molar mass
574.62 g/mol
Exact mass
574.2414 Da
logP
1.47Crippen estimate
Polar surface area
165.3 Ų
H-bond donors / acceptors
3 / 11
Rotatable bonds
3
Stereocentres
R, S, S, R, R, R, R, S, R, R, R, S, R, Sin SMILES atom order

Identifiers

CAS number
58812-37-6
SMILES
CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321
InChIKey
NAHTXVIXCMUDLF-RFNFAWMESA-N
InChI
InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25+,26+,27+,28+,29+,30+/m0/s1

Weigh it out

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

Names and synonyms

6 names
  • 24-Norchola-20,22-diene-4-carboxaldehyde, 3,12-bis(acetyloxy)-14,15:21,23-diepoxy-1,7,19-trihydroxy-4,8-dimethyl-11-oxo-, cyclic 4,19-hemiacetal, [C(R),1α,3α,4β,5α,7α,12α,13α,14β,15β,17α]-
  • 24-Norchola-20,22-diene-4-carboxaldehyde, 3,12-bis(acetyloxy)-14,15:21,23-diepoxy-1,7,19-trihydroxy-4,8-dimethyl-11-oxo-, cyclic 4,19-hemiacetal, [1α,3α,4β(R),5α,7α,12α,13α,14β,15β,17α]-
  • 14,15-Epoxy-4,10-(methanoxymethano)-1H-cyclopenta[a]phenanthrene, 24-norchola-20,22-diene-4-carboxaldehyde deriv.
  • Chuanliansu
  • 28-Deacetylsendanin
  • 29-Deacetylsendanin

Work with Toosendanin

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

Nomilin1063-77-032 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook