(6aR,12aR)-2,9-dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[b]phenanthridine-3,8-diol
PubChem CID: 163025142
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| Topological Polar Surface Area | 71.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aR,12aR)-2,9-dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[b]phenanthridine-3,8-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C19H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DJRZPPQHJDVOQW-HUUCEWRRSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -1.867 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.236 |
| Compound Name | (6aR,12aR)-2,9-dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[b]phenanthridine-3,8-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 327.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 327.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6260560000000006 |
| Inchi | InChI=1S/C19H21NO4/c1-23-17-4-3-10-5-14-12-8-18(24-2)16(21)6-11(12)9-20-15(14)7-13(10)19(17)22/h3-4,6,8,14-15,20-22H,5,7,9H2,1-2H3/t14-,15-/m1/s1 |
| Smiles | COC1=C(C2=C(C[C@H]3[C@@H](C2)NCC4=CC(=C(C=C34)OC)O)C=C1)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Larix Decidua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Mussotii (Plant) Rel Props:Source_db:cmaup_ingredients