[(2R,4S,5R,6R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 10555115
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,4S,5R,6R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C35H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHOFVTNVINYGSD-KFYMEPQCSA-N |
| Fcsp3 | 0.4571428571428571 |
| Logs | -5.747 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.316 |
| Compound Name | [(2R,4S,5R,6R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 572.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.169456171428573 |
| Inchi | InChI=1S/C35H40O7/c1-23-20-28(40-30(37)18-16-25-12-8-6-9-13-25)32(39-24(2)36)34(5)29(21-27-22-35(23,34)42-33(27,3)4)41-31(38)19-17-26-14-10-7-11-15-26/h6-19,23,27-29,32H,20-22H2,1-5H3/b18-16+,19-17+/t23-,27?,28+,29?,32+,34-,35?/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2(C13CC(CC2OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)C)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Flagellaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Celastrus Paniculatus (Plant) Rel Props:Source_db:cmaup_ingredients