[(1R,9R,17R)-5,14-diacetyloxy-4,13-dimethoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate
PubChem CID: 163044643
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| Topological Polar Surface Area | 114.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,9R,17R)-5,14-diacetyloxy-4,13-dimethoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C26H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPLRAUGZQHWRFR-KNOQFWTLSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.218 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.031 |
| Compound Name | [(1R,9R,17R)-5,14-diacetyloxy-4,13-dimethoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 482.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.242521285714287 |
| Inchi | InChI=1S/C26H26O9/c1-12(27)33-11-20-18-6-15-7-21(31-4)23(34-13(2)28)8-16(15)25(20)17-9-22(32-5)24(35-14(3)29)10-19(17)26(18)30/h7-10,18,20,25H,6,11H2,1-5H3/t18-,20+,25-/m1/s1 |
| Smiles | CC(=O)OC[C@H]1[C@H]2CC3=CC(=C(C=C3[C@@H]1C4=CC(=C(C=C4C2=O)OC(=O)C)OC)OC(=O)C)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erucastrum Gallicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Stipuleanatus (Plant) Rel Props:Source_db:cmaup_ingredients