[(1S,9R,17S)-4,5,14-triacetyloxy-13-methoxy-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate
PubChem CID: 162860536
Connections displayed (default: 10).
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| Topological Polar Surface Area | 114.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 856.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,9R,17S)-4,5,14-triacetyloxy-13-methoxy-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C27H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGIHSYGRYIKGNT-DCMIEBIUSA-N |
| Fcsp3 | 0.4074074074074074 |
| Logs | -4.662 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.243 |
| Compound Name | [(1S,9R,17S)-4,5,14-triacetyloxy-13-methoxy-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 | 496.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 496.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.609241066666669 |
| Inchi | InChI=1S/C27H28O9/c1-13(28)33-12-22-17-6-18-8-23(32-5)25(35-15(3)30)10-20(18)27(22)21-11-26(36-16(4)31)24(34-14(2)29)9-19(21)7-17/h8-11,17,22,27H,6-7,12H2,1-5H3/t17-,22+,27+/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(=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