(8aS,13aS)-5a-hydroxy-10,11-dimethoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
PubChem CID: 5320756
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| Topological Polar Surface Area | 71.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 832.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8aS,13aS)-5a-hydroxy-10,11-dimethoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C23H26N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JNNROFOMHXIAMQ-GPVNIRROSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -3.229 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.765 |
| Compound Name | (8aS,13aS)-5a-hydroxy-10,11-dimethoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.184 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5097140000000016 |
| Inchi | InChI=1S/C23H26N2O5/c1-28-16-7-14-15(8-17(16)29-2)25-19(26)9-18-20-13-10-23(27)22(14,21(20)25)4-5-24(23)11-12(13)3-6-30-18/h3,7-8,13,18,20-21,27H,4-6,9-11H2,1-2H3/t13?,18?,20?,21-,22-,23?/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@]34CCN5C3(CC6C7[C@@H]4N2C(=O)CC7OCC=C6C5)O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients