[(1R,9R,17S)-4,13-diacetyloxy-5,14-dimethoxy-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate
PubChem CID: 162886983
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| Topological Polar Surface Area | 97.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,9R,17S)-4,13-diacetyloxy-5,14-dimethoxy-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C26H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJPFPZPVPIZCAE-BSBLBABLSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -4.597 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.508 |
| Compound Name | [(1R,9R,17S)-4,13-diacetyloxy-5,14-dimethoxy-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 | 468.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.648388870588237 |
| Inchi | InChI=1S/C26H28O8/c1-13(27)32-12-21-16-6-17-8-22(30-4)25(34-15(3)29)11-20(17)26(21)19-10-23(31-5)24(33-14(2)28)9-18(19)7-16/h8-11,16,21,26H,6-7,12H2,1-5H3/t16-,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)OC(=O)C)OC)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