Ineketone
  Mrv2104 10142214282D          

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M  END
> <DATABASE_ID>
PHUB000009

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)CCC[C@H]2[C@]3(C)[C@@H](O)C[C@@](C)(C=C)C=C3C(=O)C[C@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1

> <INCHI_KEY>
BWRPYSJNBVBIRP-FLFBIERCSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

> <ALOGPS_LOGP>
2.71

> <ALOGPS_LOGS>
-3.81

> <ALOGPS_SOLUBILITY>
4.91e-02 g/l

$$$$