[(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate
PubChem CID: 163015422
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-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 | 2.6 |
| Molecular Formula | C27H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KELYKXIEBFGAKA-BNIKKZEQSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -5.323 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.779 |
| Compound Name | [(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-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 | 510.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 510.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1978690000000025 |
| Inchi | InChI=1S/C27H26O10/c1-12(28)34-11-21-19-6-16-7-22(33-5)23(35-13(2)29)8-17(16)26(21)18-9-24(36-14(3)30)25(37-15(4)31)10-20(18)27(19)32/h7-10,19,21,26H,6,11H2,1-5H3/t19-,21+,26-/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(=O)C)OC(=O)C)OC |
| Nring | 4.0 |
| 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