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20(29)-Lupene-1beta,3beta-diol

PubChem CID: 488250

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Compound Synonyms 29028-10-2, 3-Epiglochidiol, 20(29)-lupene-1beta,3beta-diol, 3-epi-glochidiol, (1R,3aR,5aR,5bR,7aS,9S,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol, Lup-20(29)-ene-1,3-diol, (1beta,3beta)-, 1beta-Hydroxy-lupeol, lup-20(29)-ene-1beta,3beta-diol, (1R,3aR,5aR,5bR,7aS,9S,11R,11aR,11bS,13aR,13bR)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol, CHEMBL3581953, CHEBI:67599, AKOS032962343, FE42665, FS-9723, Lup-20(29)-ene-1beta, 3beta diol, Q27136069, (1R,3aR,5aR,5bR,7aS,9S,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-9,11-diol
Topological Polar Surface Area 40.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 801.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (1R,3aR,5aR,5bR,7aS,9S,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol
Prediction Hob 1.0
Xlogp 8.9
Molecular Formula C30H50O2
Prediction Swissadme 0.0
Inchi Key SWEUJTWPRYKNNX-AXLUDCLJSA-N
Fcsp3 0.9333333333333332
Logs -5.591
Rotatable Bond Count 1.0
Logd 5.304
Compound Name 20(29)-Lupene-1beta,3beta-diol
Prediction Hob Swissadme 0.0
Exact Mass 442.381
Formal Charge 0.0
Monoisotopic Mass 442.381
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 442.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -8.1259136
Inchi InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23-,24+,25+,27+,28+,29+,30-/m0/s1
Smiles CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@@H](C5(C)C)O)O)C)C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0