(9S,10S)-3,4,5,14,15-pentamethoxy-9,10-dimethyl-16-phenoxytricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol
PubChem CID: 5321972
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| Topological Polar Surface Area | 75.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 685.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9S,10S)-3,4,5,14,15-pentamethoxy-9,10-dimethyl-16-phenoxytricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C29H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMDRGXDKZPAJCS-ADKRDUOOSA-N |
| Fcsp3 | 0.3793103448275862 |
| Logs | -3.904 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.944 |
| Compound Name | (9S,10S)-3,4,5,14,15-pentamethoxy-9,10-dimethyl-16-phenoxytricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 494.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.3361208000000016 |
| Inchi | InChI=1S/C29H34O7/c1-17-13-18-14-21(31-3)26(34-6)28(36-20-11-9-8-10-12-20)23(18)24-19(16-29(17,2)30)15-22(32-4)25(33-5)27(24)35-7/h8-12,14-15,17,30H,13,16H2,1-7H3/t17-,29-/m0/s1 |
| Smiles | C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@]1(C)O)OC)OC)OC)OC4=CC=CC=C4)OC)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients