(9S,10S,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-phenoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene
PubChem CID: 5321982
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| Topological Polar Surface Area | 64.599 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (9S,10S,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-phenoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C29H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPXYRIDQNFPWMN-XOWTYJCDSA-N |
| Fcsp3 | 0.3793103448275862 |
| Logs | -6.318 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.424 |
| Compound Name | (9S,10S,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-phenoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.8810216 |
| Inchi | InChI=1S/C29H32O7/c1-16-12-18-13-21(30-3)26(31-4)28(32-5)23(18)24-20(14-22-27(29(24)33-6)35-15-34-22)25(17(16)2)36-19-10-8-7-9-11-19/h7-11,13-14,16-17,25H,12,15H2,1-6H3/t16-,17-,25+/m0/s1 |
| Smiles | C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@H]1C)OC5=CC=CC=C5)OCO4)OC)OC)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients