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(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,9-diol

PubChem CID: 15838686

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Compound Synonyms 202651-66-9, CHEMBL488988, 28-Nor-20(29)-lupene-diol
Topological Polar Surface Area 40.5
Hydrogen Bond Donor Count 2.0
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 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,9-diol
Prediction Hob 1.0
Xlogp 7.7
Molecular Formula C29H48O2
Prediction Swissadme 0.0
Inchi Key QMYGTTSPVRKRJP-SKEMKGFNSA-N
Fcsp3 0.9310344827586208
Logs -5.282
Rotatable Bond Count 1.0
Logd 5.167
Compound Name (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,9-diol
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 -7.270346200000001
Inchi InChI=1S/C29H48O2/c1-18(2)19-10-15-29(31)17-16-27(6)20(24(19)29)8-9-22-26(5)13-12-23(30)25(3,4)21(26)11-14-28(22,27)7/h19-24,30-31H,1,8-17H2,2-7H3/t19-,20+,21-,22+,23-,24+,26-,27+,28+,29-/m0/s1
Smiles CC(=C)[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)O
Nring 5.0
Defined Bond Stereocenter Count 0.0