Triolex
CAS No.:
1001100-69-1
M. Wt:
330.46
M. Fa:
C21H30O3
InChI Key:
JJKOQZHWYLMASZ-FJWDNACWSA-N
Names and Identifiers of Triolex
CAS Number |
1001100-69-1 |
|---|---|
IUPAC Name |
(3S,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol |
InChI |
InChI=1S/C21H30O3/c1-4-21(24)10-7-16-18-15(6-9-20(16,21)3)19(2)8-5-14(22)11-13(19)12-17(18)23/h1,12,14-18,22-24H,5-11H2,2-3H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1 |
InChIKey |
JJKOQZHWYLMASZ-FJWDNACWSA-N |
Canonical SMILES |
CC12CCC(CC1=CC(C3C2CCC4(C3CCC4(C#C)O)C)O)O |
Isomeric SMILES |
C[C@]12CC[C@@H](CC1=C[C@@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C)O)O |
UNII |
PH8858757I |
Physical and chemical properties of Triolex
Exact Mass |
330.21900 |
|---|---|
LogP |
2.64520 |
Molecular Formula |
C21H30O3 |
Molecular Weight |
330.46 |
PSA |
60.69000 |