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11-Oxo-beta-amyrin

PubChem CID: 20055661

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Compound Synonyms beta-Amyrenonol, 11-oxo-beta-amyrin, 38242-02-3, 3beta-hydroxyolean-12-en-11-one, (4aR,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one, CHEMBL4462866, CHEBI:63184, -Amyrenonol, ??-Amyrenonol, 11-OXO-?-AMYRIN, SCHEMBL17430425, HY-N2920, BDBM50531260, EX-A10414, AKOS040761408, FS-9849, AC-37068, DA-79174, CS-0023524, C19943, Q27132447, (3)-3-Hydroxyolean-12-en-11-one, 11-Oxo--amyrin, 3-Hydroxyolean-12-en-11-one
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 866.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id P09917, O15296, P05979, P35354
Iupac Name (4aR,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
Nih Violation False
Prediction Hob 1.0
Xlogp 8.1
Is Pains False
Molecular Formula C30H48O2
Prediction Swissadme 0.0
Inchi Key UKAIYBGRLWQHDQ-KWRVYEIKSA-N
Fcsp3 0.9
Rotatable Bond Count 0.0
Compound Name 11-Oxo-beta-amyrin
Prediction Hob Swissadme 0.0
Exact Mass 440.365
Formal Charge 0.0
Brenk Violation False
Monoisotopic Mass 440.365
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 440.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -7.6691144000000016
Inchi InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29+,30+/m0/s1
Smiles C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C
Defined Bond Stereocenter Count 0.0