(8R,9R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-phenoxytricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol
PubChem CID: 6326195
Connections displayed (default: 10).
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| Topological Polar Surface Area | 84.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 731.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8R,9R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-phenoxytricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C30H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNXPYROOCYNIMG-BEBVGNHOSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.824 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.026 |
| Compound Name | (8R,9R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-phenoxytricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 524.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.235208315789474 |
| Inchi | InChI=1S/C30H36O8/c1-17-14-18-15-21(32-3)25(34-5)27(36-7)23(18)24-20(16-22(33-4)26(35-6)28(24)37-8)29(30(17,2)31)38-19-12-10-9-11-13-19/h9-13,15-17,29,31H,14H2,1-8H3/t17?,29-,30-/m1/s1 |
| Smiles | CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@H]([C@]1(C)O)OC4=CC=CC=C4)OC)OC)OC)OC)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients