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Glutinol Acetate

PubChem CID: 1781002

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Compound Synonyms Glutinol Acetate, 6426-44-4, Glutinyl acetate, CHEMBL487567, [(3S,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-yl] acetate, glutin-5-en-3-beta-O-acetate, DTXSID201137999, HY-N3954, BDBM50275350, AKOS032949056, FS-8784, DA-53612, CS-0024510, (3S,6aS,6bR,8aR,12aR,12bS,14aR,14bS)-4,4,6b,8a,11,11,12b,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-yl acetate, 25,26-Dinorolean-5-en-3-ol, 9,13-dimethyl-, 3-acetate, (3I(2),8I+/-,9I(2),10I+/-,13I+/-,14I(2))-
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 897.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id P29477
Iupac Name [(3S,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-yl] acetate
Prediction Hob 0.0
Xlogp 9.7
Molecular Formula C32H52O2
Prediction Swissadme 0.0
Inchi Key CQQNBMVDVWGBMD-JZWVFCOJSA-N
Fcsp3 0.90625
Logs -7.238
Rotatable Bond Count 2.0
Logd 5.536
Compound Name Glutinol Acetate
Prediction Hob Swissadme 0.0
Exact Mass 468.397
Formal Charge 0.0
Monoisotopic Mass 468.397
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 468.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -8.744249200000002
Inchi InChI=1S/C32H52O2/c1-21(33)34-26-13-11-23-22(28(26,4)5)10-12-24-30(23,7)17-19-32(9)25-20-27(2,3)14-15-29(25,6)16-18-31(24,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24+,25-,26+,29-,30+,31-,32+/m1/s1
Smiles CC(=O)O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C1(C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0