IUPAC name
methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹
SMILES
[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
Compound class
Antihypertensive Agents; Cardiovascular System; Rauwolfia Alkaloids; Antiadrenergic Agents, Centrally Acting;
Therapeutic area
For the treatment of hypertension.
Common name
Deserpidine
IUPAC name
methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹
SMILES
[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
INCHI
InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1
FORMULA
C32H38N2O8
Common name
Deserpidine
IUPAC name
methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹
Molecular weight
578.653
clogP
3.843
clogS
-5.896
HBond Acceptor
9
HBond Donor
1
Total Polar Surface Area
108.55
Number of Rings
6
Rotatable Bond
9
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00105 | methyl formate |
|
O(C=O)C | 0.0323 |
| FDBF00211 | anisole |
|
COc1ccccc1 | 0.0423 |
| FDBF00296 | 1,3-dimethoxybenzene |
|
c1cc(cc(c1)OC)OC | 0.0041 |
| FDBF00297 | 1,2-dimethoxybenzene |
|
O(C)c1ccccc1OC | 0.0093 |
| FDBF00298 | 1,2,3-trimethoxybenzene |
|
O(C)c1c(cccc1OC)OC | 0.0034 |
