(5R)-9-benzyl-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13,15,17,19-octaene
PubChem CID: 134816223
Connections displayed (default: 10).
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| Compound Synonyms | benzyl(dimethyl)[?], CHEMBL4162842 |
|---|---|
| Topological Polar Surface Area | 35.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5R)-9-benzyl-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13,15,17,19-octaene |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Molecular Formula | C26H21NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKJQULPCOQPPRX-INIZCTEOSA-N |
| Fcsp3 | 0.1923076923076923 |
| Logs | -7.307 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.994 |
| Compound Name | (5R)-9-benzyl-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13,15,17,19-octaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 379.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 379.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 379.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.007142351724139 |
| Inchi | InChI=1S/C26H21NO2/c1-15-7-6-10-19-18(15)11-12-20-23(19)24-26(22-16(2)14-28-25(20)22)29-21(27-24)13-17-8-4-3-5-9-17/h3-12,16H,13-14H2,1-2H3/t16-/m0/s1 |
| Smiles | C[C@H]1COC2=C1C3=C(C4=C2C=CC5=C(C=CC=C54)C)N=C(O3)CC6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients