[(1R,2R,3S,8R,10R,11R,15S,16S)-3-acetyloxy-15-[(3S,5R)-5-hydroxy-6-oxooxan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-10-yl] acetate
PubChem CID: 102527308
Connections displayed (default: 10).
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| Topological Polar Surface Area | 125.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3S,8R,10R,11R,15S,16S)-3-acetyloxy-15-[(3S,5R)-5-hydroxy-6-oxooxan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-10-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C31H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRWNZFZBHFPPAV-GGUXSXGSSA-N |
| Fcsp3 | 0.8064516129032258 |
| Logs | -4.062 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.209 |
| Compound Name | [(1R,2R,3S,8R,10R,11R,15S,16S)-3-acetyloxy-15-[(3S,5R)-5-hydroxy-6-oxooxan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-10-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 560.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5503408000000025 |
| Inchi | InChI=1S/C31H44O9/c1-16(32)38-24-13-23-28(3,4)40-26(35)14-25(39-17(2)33)31(23,7)22-10-11-29(5)19(8-9-21(29)30(22,24)6)18-12-20(34)27(36)37-15-18/h9,18-20,22-25,34H,8,10-15H2,1-7H3/t18-,19+,20-,22+,23+,24-,25+,29+,30+,31-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@H](C(=O)OC5)O)C)([C@H](CC(=O)OC2(C)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Saltillensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Hartmanii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salta Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trifolium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients