(9S,10S,11S)-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)-hexaen-10-ol
PubChem CID: 5317802
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| Topological Polar Surface Area | 84.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (9S,10S,11S)-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)-hexaen-10-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C29H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZMQTBXLMHEDNG-JCNFZPKBSA-N |
| Fcsp3 | 0.3793103448275862 |
| Logs | -2.534 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.94 |
| Compound Name | (9S,10S,11S)-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)-hexaen-10-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 508.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.195315400000002 |
| Inchi | InChI=1S/C29H32O8/c1-16-12-17-13-20(31-3)24(32-4)26(33-5)22(17)23-19(14-21-25(27(23)34-6)36-15-35-21)28(29(16,2)30)37-18-10-8-7-9-11-18/h7-11,13-14,16,28,30H,12,15H2,1-6H3/t16-,28-,29-/m0/s1 |
| Smiles | C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@]1(C)O)OC5=CC=CC=C5)OCO4)OC)OC)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients