(1S,18R,19S,20S)-19-(dimethoxymethyl)-18-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one
PubChem CID: 71504121
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| Compound Synonyms | CHEMBL4559178 |
|---|---|
| Topological Polar Surface Area | 63.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,18R,19S,20S)-19-(dimethoxymethyl)-18-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Is Pains | True |
| Molecular Formula | C22H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PRDPORMIEUKBDK-LOWRVKSDSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (1S,18R,19S,20S)-19-(dimethoxymethyl)-18-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.189 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 382.189 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 382.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6308091428571436 |
| Inchi | InChI=1S/C22H26N2O4/c1-12-19(22(26-2)27-3)15-10-18-20-14(13-6-4-5-7-17(13)23-20)8-9-24(18)21(25)16(15)11-28-12/h4-7,11-12,15,18-19,22-23H,8-10H2,1-3H3/t12-,15-,18+,19-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]2C[C@H]3C4=C(CCN3C(=O)C2=CO1)C5=CC=CC=C5N4)C(OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients