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30-Hydroxylup-20(29)-en-3-one

PubChem CID: 15038289

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Compound Synonyms 30-Hydroxylup-20(29)-en-3-one, 72944-06-0, (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one, 3-Oxolup-20-en-30-ol, CHEMBL481051, 30-Hydroxylup-20(29)-en-3-one, 9H-Cyclopenta[a]chrysene,lup-20(29)-en-3-one deriv., AKOS022184764, FS-8998, (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-[1-(hydroxymethyl)vinyl]-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-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 827.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id n.a.
Iupac Name (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
Prediction Hob 1.0
Xlogp 8.3
Molecular Formula C30H48O2
Prediction Swissadme 0.0
Inchi Key ZUBZPUNHXGLZSQ-BHMAJAPKSA-N
Fcsp3 0.9
Logs -5.475
Rotatable Bond Count 2.0
Logd 5.28
Compound Name 30-Hydroxylup-20(29)-en-3-one
Prediction Hob Swissadme 0.0
Exact Mass 440.365
Formal Charge 0.0
Monoisotopic Mass 440.365
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 440.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -7.669414400000003
Inchi InChI=1S/C30H48O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h20-23,25,31H,1,8-18H2,2-7H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1
Smiles C[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(=C)CO
Nring 5.0
Defined Bond Stereocenter Count 0.0