IUPAC name
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-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=C3C=CC(OC)=C1)C2
Compound class
Antihypertensive Agents; Adrenergic Uptake Inhibitors; Antipsychotic Agents; Adrenergic Antagonists; Cardiovascular System; Rauwolfia Alkaloids; Antiadrenergic Agents, Centrally Acting; BSEP/ABCB11 Inhibitors;
Therapeutic area
Foe the treatment of hypertension.
Common name
Reserpine
IUPAC name
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-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=C3C=CC(OC)=C1)C2
INCHI
InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
FORMULA
C33H40N2O9
Common name
Reserpine
IUPAC name
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹
Molecular weight
608.679
clogP
3.935
clogS
-6.136
HBond Acceptor
10
HBond Donor
1
Total Polar Surface Area
117.78
Number of Rings
6
Rotatable Bond
10
| 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 |
