Betulin
Representations & DB's id
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| ChEBI: | CHEBI:3086 | |
|---|---|---|
| ChEMBL: | CHEMBL23236 | |
| PubChem: | 72326 | |
| IUPAC: | (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 | |
| Standard InChI: | InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 | |
| Standard InChI Key: | FVWJYYTZTCVBKE-ROUWMTJPSA-N | |
| SMILES: | OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C | |
Molecular propeties
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| AlogP: | 7 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 5 | |
| Molecular Weight: | 442.38 | |
| Topological polar surface area: | 40.5 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.933 | |
| Number of carbons: | 30 | |