(9S,10S,11R)-3,4,5,11,19-pentamethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene
PubChem CID: 23583762
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| Topological Polar Surface Area | 64.599 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (9S,10S,11R)-3,4,5,11,19-pentamethoxy-9,10-dimethyl-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 | 4.6 |
| Molecular Formula | C24H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DMSHFFHLWVNSCH-KQHSUYLTSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.933 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.664 |
| Compound Name | (9S,10S,11R)-3,4,5,11,19-pentamethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.332033012903226 |
| Inchi | InChI=1S/C24H30O7/c1-12-8-14-9-16(25-3)21(27-5)23(28-6)18(14)19-15(20(26-4)13(12)2)10-17-22(24(19)29-7)31-11-30-17/h9-10,12-13,20H,8,11H2,1-7H3/t12-,13-,20+/m0/s1 |
| Smiles | C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@H]1C)OC)OCO4)OC)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients