[(9R,10R,11R)-11-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] 2-methylpropanoate
PubChem CID: 44179342
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| Topological Polar Surface Area | 92.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(9R,10R,11R)-11-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C27H36O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XNJIOXMWQCHXAW-DOQJBMMISA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -6.242 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.681 |
| Compound Name | [(9R,10R,11R)-11-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 488.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.725991685714287 |
| Inchi | InChI=1S/C27H36O8/c1-13(2)27(29)35-26-20-16(11-18(30-5)24(26)33-8)10-14(3)15(4)22(28)17-12-19(31-6)23(32-7)25(34-9)21(17)20/h11-15,22,28H,10H2,1-9H3/t14-,15-,22-/m1/s1 |
| Smiles | C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]([C@@H]1C)O)OC)OC)OC)OC(=O)C(C)C)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients