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Eucalyptal A

PubChem CID: 24755349

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Compound Synonyms Eucalyptal A, CHEBI:65869, (1R,4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-6a-methyl-4-methylidene-7-(2-methylpropyl)-1-(prop-1-en-2-yl)-2,3,4,4a,5,6,6a,7,12a,12b-decahydro-1H-benzo[c]xanthene-9,11-dicarbaldehyde, (1R,4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-6a-methyl-4-methylidene-7-(2-methylpropyl)-1-prop-1-en-2-yl-1,2,3,5,6,7,12a,12b-octahydronaphtho[1,2-b]chromene-9,11-dicarbaldehyde, (1R,4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-6a-methyl-4-methylidene-7-(2-methylpropyl)-1-(prop-1-en-2-yl)-2,3,4,4a,5,6,6a,7,12a,12b-decahydro-1H-benzo(c)xanthene-9,11-dicarbaldehyde, (1R,4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-6a-methyl-4-methylidene-7-(2-methylpropyl)-1-prop-1-en-2-yl-1,2,3,5,6,7,12a,12b-octahydronaphtho(1,2-b)chromene-9,11-dicarbaldehyde, Q27134362, 1000994-06-8
Topological Polar Surface Area 104.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 852.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (1R,4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-6a-methyl-4-methylidene-7-(2-methylpropyl)-1-prop-1-en-2-yl-1,2,3,5,6,7,12a,12b-octahydronaphtho[1,2-b]chromene-9,11-dicarbaldehyde
Prediction Hob 0.0
Xlogp 5.9
Molecular Formula C28H36O6
Prediction Swissadme 0.0
Inchi Key HJUVXYVQIXPSJI-ICRWQPCKSA-N
Fcsp3 0.5714285714285714
Logs -3.717
Rotatable Bond Count 5.0
Logd 3.755
Compound Name Eucalyptal A
Prediction Hob Swissadme 0.0
Exact Mass 468.251
Formal Charge 0.0
Monoisotopic Mass 468.251
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 468.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -5.9226462352941205
Inchi InChI=1S/C28H36O6/c1-14(2)11-20-21-24(32)18(12-29)23(31)19(13-30)25(21)34-26-22-17(15(3)4)8-7-16(5)28(22,33)10-9-27(20,26)6/h12-14,17,20,22,26,31-33H,3,5,7-11H2,1-2,4,6H3/t17-,20+,22-,26-,27+,28+/m0/s1
Smiles CC(C)C[C@@H]1C2=C(C(=C(C(=C2O[C@@H]3[C@@]1(CC[C@@]4([C@H]3[C@@H](CCC4=C)C(=C)C)O)C)C=O)O)C=O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0