2-[(1S,2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetaldehyde
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL497040 | |
| PubChem: | 44583866 | |
| IUPAC: | 2-[(1S,2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetaldehyde | |
| Standard InChI: | InChI=1S/C31H50O2/c1-20-10-15-31(18-19-32)17-16-29(6)22(26(31)21(20)2)8-9-24-28(5)13-12-25(33)27(3,4)23(28)11-14-30(24,29)7/h8,19-21,23-26,33H,9-18H2,1-7H3/t20-,21+,23+,24-,25+,26+,28+,29-,30-,31-/m1/s1 | |
| Standard InChI Key: | XVYNHNJCVHARPC-JFEQRZBLSA-N | |
| SMILES: | O=CC[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C | |
Molecular propeties
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| AlogP: | 7.59 | |
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| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 5 | |
| Molecular Weight: | 454.38 | |
| Topological polar surface area: | 37.3 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.903 | |
| Number of carbons: | 31 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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