(8R,9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyl-8-(2-methylpropoxy)tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-5-ol
PubChem CID: 71726171
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| Compound Synonyms | CHEMBL2386334, isobutoxy-pentamethoxy-dimethyl-[?]ol |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (8R,9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyl-8-(2-methylpropoxy)tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C27H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSQUHJLUBNYFKD-PBPSECFOSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -5.635 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.17 |
| Compound Name | (8R,9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyl-8-(2-methylpropoxy)tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 474.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.100359270588236 |
| Inchi | InChI=1S/C27H38O7/c1-14(2)13-34-23-16(4)15(3)10-17-11-20(29-5)25(31-7)26(32-8)21(17)22-18(23)12-19(28)24(30-6)27(22)33-9/h11-12,14-16,23,28H,10,13H2,1-9H3/t15-,16-,23+/m0/s1 |
| Smiles | C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]([C@H]1C)OCC(C)C)O)OC)OC)OC)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients