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29-Nor-20-oxolupeol

PubChem CID: 490365

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Compound Synonyms 29-Nor-20-oxolupeol, 19891-85-1, 1-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-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]chrysen-1-yl]ethanone, 3-Hydroxynorlupen-2-one, CHEMBL3109322, HY-N1713, AKOS040761043, FS-8787, 1-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-Hydroxy-3a,5a,5b,8,8,11a-hexamethylicosahydro-1H-cyclopenta[a]chrysen-1-yl]ethanone, DA-60091, CS-0017375
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 771.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id n.a.
Iupac Name 1-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-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]chrysen-1-yl]ethanone
Prediction Hob 1.0
Xlogp 7.9
Molecular Formula C29H48O2
Prediction Swissadme 0.0
Inchi Key RCXANGLYPFOYKX-XJJQXQETSA-N
Fcsp3 0.9655172413793104
Logs -5.375
Rotatable Bond Count 1.0
Logd 5.38
Compound Name 29-Nor-20-oxolupeol
Prediction Hob Swissadme 0.0
Exact Mass 428.365
Formal Charge 0.0
Monoisotopic Mass 428.365
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 428.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -7.383746200000002
Inchi InChI=1S/C29H48O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h19-24,31H,8-17H2,1-7H3/t19-,20+,21-,22+,23-,24+,26+,27-,28+,29+/m0/s1
Smiles CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0