IUPAC name
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromen-9-one
SMILES
[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC
Compound class
Alimentary Tract and Metabolism; Antiemetics and Antinauseants;
Therapeutic area
Used for the control of nausea and vomiting, caused by chemotherapeutic agents used in the treatment of cancer, in patients who have failed to respond adequately to conventional antiemetic treatments.
Common name
Nabilone
IUPAC name
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromen-9-one
SMILES
[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC
INCHI
InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1
FORMULA
C24H36O3
Common name
Nabilone
IUPAC name
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromen-9-one
Molecular weight
372.541
clogP
6.278
clogS
-6.568
HBond Acceptor
3
HBond Donor
1
Total Polar Surface Area
46.53
Number of Rings
3
Rotatable Bond
6
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00012 | isobutane |
|
C(C)(C)C | 0.0611 |
| FDBF00067 | butane |
|
CCCC | 0.0680 |
| FDBF00081 | pentane |
|
CCCCC | 0.0316 |
| FDBF00086 | hexane |
|
CCCCCC | 0.0151 |
| FDBF00115 | 2-methylbutane |
|
C(C)(C)CC | 0.0103 |
| FDBF00124 | 2-methylpentane |
|
C(C)CC(C)C | 0.0052 |
| FDBF01060 | 2-methylhexane |
|
C(C)(C)CCCC | 0.0010 |
| FDBF01061 | (6aR,10aR)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one |
|
O1C(C2C(CC(=O)CC2)c3c1cccc3O)(C)C | 0.0003 |
