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Lyclavatol

PubChem CID: 11633800

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Compound Synonyms Lyclavatol, (1R,2S,4aR,6R,8aS)-1-[2-[(1R,2S,4aR,6R,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol, (1R,2S,4aR,6R,8aS)-1-(2-((1R,2S,4aR,6R,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 80.9
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCCC2CCC1CCCC2CCCCC21
Np Classifier Class Onocerane triterpenoids
Deep Smiles O[C@H]CC[C@@H][C@][C@H]6CC[C@H][C@@H]O)CC[C@@H][C@]6C)CC[C@H]C6C)C))O)))))))))))))C)CC[C@H]C6C)C))O
Heavy Atom Count 32.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCC2C(C1)CCCC2CCC1CCCC2CCCCC21
Classyfire Subclass Alcohols and polyols
Isotope Atom Count 0.0
Molecular Complexity 631.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (1R,2S,4aR,6R,8aS)-1-[2-[(1R,2S,4aR,6R,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 5.1
Gsk 4 400 Rule False
Molecular Formula C28H50O4
Scaffold Graph Node Bond Level C1CCC2C(C1)CCCC2CCC1CCCC2CCCCC21
Prediction Swissadme 0.0
Inchi Key AGTWEFWCYVDEIC-CTUPTTDZSA-N
Silicos It Class Moderately soluble
Fcsp3 1.0
Logs -4.672
Rotatable Bond Count 3.0
Logd 4.153
Synonyms lyclavatol
Esol Class Moderately soluble
Functional Groups CO
Compound Name Lyclavatol
Prediction Hob Swissadme 0.0
Exact Mass 450.371
Formal Charge 0.0
Monoisotopic Mass 450.371
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 450.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -5.668264800000001
Inchi InChI=1S/C28H50O4/c1-25(2)21-11-9-19(29)17(27(21,5)15-13-23(25)31)7-8-18-20(30)10-12-22-26(3,4)24(32)14-16-28(18,22)6/h17-24,29-32H,7-16H2,1-6H3/t17-,18-,19-,20-,21-,22-,23+,24+,27+,28+/m0/s1
Smiles C[C@]12CC[C@H](C([C@@H]1CC[C@@H]([C@@H]2CC[C@H]3[C@H](CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)O)O)(C)C)O
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Triterpenoids