(2R,3S,4S,6S)-3-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-4-ol
PubChem CID: 163091942
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 51.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3S,4S,6S)-3-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C18H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KJQLCOYWBFUGEH-RUGDWHBFSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.828 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.285 |
| Compound Name | (2R,3S,4S,6S)-3-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-4-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 317.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 317.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 317.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.98688007826087 |
| Inchi | InChI=1S/C18H23NO4/c1-21-17-13(20)9-18-4-2-5-19(18)6-3-11-7-14-15(23-10-22-14)8-12(11)16(17)18/h7-8,13,16-17,20H,2-6,9-10H2,1H3/t13-,16-,17+,18-/m0/s1 |
| Smiles | CO[C@@H]1[C@H](C[C@@]23[C@H]1C4=CC5=C(C=C4CCN2CCC3)OCO5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients