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Bauerenyl acetate

PubChem CID: 177801

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Compound Synonyms Bauerenyl acetate, Bauerenol acetate, 17020-04-1, [(3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate, NSC 741684, Ilexol, acetate, 26-Norurs-7-en-3-ol, 13-methyl-, 3-acetate, (3b,13a,14b)-, Bauerel acetate, ((3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) acetate, DTXSID00937746, CHEBI:179066, DTHUXXMWYWKQKX-QXZXTIJDSA-N, Bauerenol (7-bauerenenol) acetate, NSC741684, AKOS040761405, NSC-741684, FS-10473, CS-0023520, (3S,4AR,6BS,8AR,11R,12S,12AR,12BS,14AR,14BR)-4,4,6B,8A,11,12,12B,14B-OCTAMETHYL-2,3,4A,5,7,8,9,10,11,12,12A,13,14,14A-TETRADECAHYDRO-1H-PICEN-3-YL ACETATE, (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) acetate, 26-Norurs-7-en-3-ol, 13-methyl-, acetate, (3,13,14)-, Bauerenol acetate, D:C-Friedours-7-en-3-ol, acetate, (3)-, D:C-Friedours-7-en-3-ol, acetate, Bauerenyl acetate, 4,4,6b,8a,11,12,12b,14b-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl acetate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Np Classifier Class Bauerane triterpenoids
Deep Smiles CC=O)O[C@H]CC[C@][C@H]C6C)C))CC=C[C@@H]6CC[C@@][C@]6C)CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C)))))C)))))))))C
Heavy Atom Count 34.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 885.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 9.6
Gsk 4 400 Rule False
Molecular Formula C32H52O2
Scaffold Graph Node Bond Level C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1
Prediction Swissadme 0.0
Inchi Key DTHUXXMWYWKQKX-QXZXTIJDSA-N
Silicos It Class Poorly soluble
Fcsp3 0.90625
Logs -3.187
Rotatable Bond Count 2.0
Logd 2.949
Synonyms bauerenol acetate, bauerenyl acetate
Esol Class Poorly soluble
Functional Groups CC(=O)OC, CC=C(C)C
Compound Name Bauerenyl 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
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -8.649749200000002
Inchi InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h10,20-21,23,25-27H,11-19H2,1-9H3/t20-,21+,23+,25+,26+,27-,29-,30-,31-,32+/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@@]3(C4=CC[C@@H]5[C@@]([C@H]4CC[C@]3([C@@H]2[C@H]1C)C)(CC[C@@H](C5(C)C)OC(=O)C)C)C)C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

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