This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

3Beta,22Beta-Dihydroxyolean-12-En-29-Oic Acid

PubChem CID: 21603566

Connections displayed (default: 10).
Loading graph...

Compound Synonyms CHEMBL513961, 3beta,22beta-dihydroxyolean-12-en-29-oic acid, SCHEMBL1048545, BDBM50242239, (2S,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Topological Polar Surface Area 77.8
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 923.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id P07943
Iupac Name (2S,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Prediction Hob 1.0
Xlogp 6.1
Molecular Formula C30H48O4
Prediction Swissadme 0.0
Inchi Key JTBGJQZJEYVBJZ-FVRJYRSZSA-N
Fcsp3 0.9
Logs -4.101
Rotatable Bond Count 1.0
Logd 4.481
Compound Name 3Beta,22Beta-Dihydroxyolean-12-En-29-Oic Acid
Prediction Hob Swissadme 0.0
Exact Mass 472.355
Formal Charge 0.0
Monoisotopic Mass 472.355
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 472.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -6.573002000000002
Inchi InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,26-,27+,28-,29+,30+/m0/s1
Smiles C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@H]5O)(C)C(=O)O)C)C)C)(C)C)O
Nring 5.0
Defined Bond Stereocenter Count 0.0