(1R,3Ar,5Ar,5Br,7As,9S,11Ar,11Br,13Ar,13Br)-3A,5A,5B,8,8,11A-Hexamethyl-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
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL3348959 | |
| PubChem: | 7092625 | |
| IUPAC: | (1R,3aR,5aR,5bR,7aS,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-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/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22+,23+,24-,25+,27+,28-,29+,30+/m0/s1 | |
| Standard InChI Key: | MQYXUWHLBZFQQO-HEQGEZKBSA-N | |
| SMILES: | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C | |
Molecular propeties
| ||
| AlogP: | 8.02 | |
|---|---|---|
| Hydrogen bonds acceptors: | 1 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 5 | |
| Molecular Weight: | 426.39 | |
| Topological polar surface area: | 20.2 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.933 | |
| Number of carbons: | 30 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|