chempirical

Absinthin

C30H40O6CAS 1362-42-1496.64 g/mol

Open in Covalent MOL file
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AlcoholAlkeneEsterLactone

Properties

Molecular formula
C30H40O6
Molar mass
496.64 g/mol
Exact mass
496.2825 Da
Melting point
179–180 °C (decomposes)
logP
3.80Crippen estimate
Polar surface area
93.1 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
0
Stereocentres
S, S, R, S, S, S, S, R, R, R, S, S, S, 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
1362-42-1
SMILES
CC1=C[C@@H]2[C@H]3[C@H](C(C)=C4[C@H]5OC(=O)[C@@H](C)[C@@H]5CC[C@](C)(O)[C@@H]43)[C@@]13[C@@H]2[C@@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@@H]13
InChIKey
PZHWYURJZAPXAN-ILOFNVQHSA-N
InChI
InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • 2H-7,13b-Ethenopentaleno[1′′,2′′:6,7;5′′,4′′:6′,7′]dicyclohepta[1,2-b:1′,2′-b′]difuran-2,12(11H)-dione, 3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-hexadecahydro-6,8-dihydroxy-3,6,8,11,14,15-hexamethyl-, (3S,3aS,6S,6aR,6bS,7S,7aR,8S,10aS,11S,13aS,13bR,13cR,14bS)-
  • 2H-7,13b-Ethenopentaleno[1′′,2′′:6,7;5′′,4′′:6′,7′]dicyclohepta[1,2-b:1′,2′-b′]difuran-2,12(11H)-dione, 3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-hexadecahydro-6,8-dihydroxy-3,6,8,11,14,15-hexamethyl-, [3S-(3α,3aα,6β,6aα,6bβ,7α,7aβ,8α,10aβ,11β,13aα,13bα,13cβ,14bβ)]-
  • (3S,3aS,6S,6aR,6bS,7S,7aR,8S,10aS,11S,13aS,13bR,13cR,14bS)-3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-Hexadecahydro-6,8-dihydroxy-3,6,8,11,14,15-hexamethyl-2H-7,13b-ethenopentaleno[1′′,2′′:6,7;5′′,4′′:6′,7′]dicyclohepta[1,2-b:1′,2′-b′]difuran-2,12(11H)-dione
  • NSC 407315

Work with Absinthin

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

Santonin481-06-134 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook