| Phytochemical Name : Betulin |
| PCNDIDB0099 |
| Pubchem CID : 72326 |
| Molecular formula: C30H50O2 |
| Canonical SMILES : CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO |
Synonymes : Betulin|473-98-3|Betulinol|Betuline|Trochol|Betulol|Lup-20(29)-ene-3b,28-diol|Betulinic alcohol|Lup-20(29)-ene-3beta,28-diol|(+)-betulin|Lup-20(30)-ene-3beta,28-diol|NSC 4644|NSC-4644|EINECS 207-475-5|lup-20(29)-ene-3 beta,28-diol|UNII-6W70HN7X7O|AI3-62999|6W70HN7X7O|CHEBI:3086|(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(Hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-ol|Lup-20(29)-ene-3,28-diol, (3beta)-|(3beta)-lup-20(29)-ene-3,28-diol|Lup-20(29)-ene-3,28-diol, (3.beta.)-|(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-ol|(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-ol|(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol|SR-05000002167|NSC4644|NSC692218|Lup-20(29)-ene-3.beta.,28-diol|Lup-20(30)-ene-3.beta.,28-diol|Betulinol (obsol.)|MFCD00016802|Betulin, 23|ORISTRACT BTL|CP BETULIN|BETULIN [INCI]|Betulin, >=98%|BETULIN [MI]|Prestwick3_000990|Betulinol (obsol pound(c)|D05KJY|Betulin, analytical standard|BSPBio_001059|CHEMBL23236|SCHEMBL131739|BPBio1_001165|MEGxp0_001726|ACon1_000091|BDBM23207|DTXSID101019934|HMS2098E21|EX-A3354|HY-N0083|s4754|Lup-20(29)-ene-3 ,28-diol|lup-20(30)-ene-3-beta,28-diol|AKOS005267212|Lup-20(29)-ene-3beta ,28-diol|Lup-20(30)-ene-3beta ,28-diol|CCG-208619|CS-6156|GS-3254|LMPR0106140005|NSC-692218|NCGC00168803-01|NCGC00168803-02|NCGC00168803-04|LS-88195|(3-beta)-Lup-20(29)-ene-3,28-diol|AB00513988|B0803|(3.beta.)-Lup-20(29)-ene-3,28-diol|C08618|Lup-20(29)-ene-3,28-diol, (3beta )-|A827211|Q419726|Q-100501|SR-05000002167-2|SR-05000002167-3|BRD-K64874225-001-01-3|(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3 a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-ol|(3aS,5bR,9S,11aR)-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;Betulin|7372-31-8 |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 4.310 |
| Log Po/w (XLOGP3) : 8.280 |
| Log Po/w (WLOGP) : 7.000 |
| Log Po/w (MLOGP) : 6.000 |
| Log Po/w (SILICOS-IT) : 6.210 |
| Consensus Log Po/w : 6.360 |