3-O-Acetylbetulin
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1087415 | |
| PubChem: | 479957 | |
| 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-yl] acetate | |
| Standard InChI: | InChI=1S/C32H52O3/c1-20(2)22-11-16-32(19-33)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(35-21(3)34)28(4,5)24(29)12-15-31(25,30)8/h22-27,33H,1,9-19H2,2-8H3/t22-,23+,24-,25+,26-,27+,29-,30+,31+,32+/m0/s1 | |
| Standard InChI Key: | XUDTWJGGQFHXCR-VFUWXHBOSA-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)OC(=O)C)C(=C)C | |
Molecular propeties
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| AlogP: | 7.57 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 5 | |
| Molecular Weight: | 484.39 | |
| Topological polar surface area: | 46.5 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.906 | |
| Number of carbons: | 32 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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