[(1R,4E,6S,11R)-1-hydroxy-4,15,15-trimethyl-8-methylidene-2,14-dioxo-6-bicyclo[9.3.1]pentadec-4-enyl] acetate
PubChem CID: 163040795
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,4E,6S,11R)-1-hydroxy-4,15,15-trimethyl-8-methylidene-2,14-dioxo-6-bicyclo[9.3.1]pentadec-4-enyl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C21H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KAOXFKSKTBAEIB-OBPVYZMISA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 2.0 |
| Compound Name | [(1R,4E,6S,11R)-1-hydroxy-4,15,15-trimethyl-8-methylidene-2,14-dioxo-6-bicyclo[9.3.1]pentadec-4-enyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.209 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 362.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.511389200000001 |
| Inchi | InChI=1S/C21H30O5/c1-13-6-7-16-8-9-18(23)21(25,20(16,4)5)19(24)12-14(2)11-17(10-13)26-15(3)22/h11,16-17,25H,1,6-10,12H2,2-5H3/b14-11+/t16-,17+,21-/m1/s1 |
| Smiles | C/C/1=C\[C@H](CC(=C)CC[C@@H]2CCC(=O)[C@](C2(C)C)(C(=O)C1)O)OC(=O)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients