2-[(13S)-10-methoxy-3,5,14-trioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),7,10,15-pentaen-13-yl]propan-2-yl acetate
PubChem CID: 102423005
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(13S)-10-methoxy-3,5,14-trioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),7,10,15-pentaen-13-yl]propan-2-yl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C18H19NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CYAVXEPWXHEXAF-ZDUSSCGKSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.434 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.14 |
| Compound Name | 2-[(13S)-10-methoxy-3,5,14-trioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),7,10,15-pentaen-13-yl]propan-2-yl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 345.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 345.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 345.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8338762 |
| Inchi | InChI=1S/C18H19NO6/c1-9(20)25-18(2,3)13-7-11-15(21-4)10-5-6-12-16(23-8-22-12)14(10)19-17(11)24-13/h5-6,13H,7-8H2,1-4H3/t13-/m0/s1 |
| Smiles | CC(=O)OC(C)(C)[C@@H]1CC2=C(C3=C(C4=C(C=C3)OCO4)N=C2O1)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Orixa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients