[(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate
PubChem CID: 24764027
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 813.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C24H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YICUPWCFXISWNS-RSCJFQSYSA-N |
| Fcsp3 | 0.625 |
| Logs | -2.721 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.081 |
| Compound Name | [(3S,4E,6S,11R,16R)-16-acetyloxy-4,15,15-trimethyl-8-methylidene-2-oxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.1570930000000015 |
| Inchi | InChI=1S/C24H32O5/c1-13-7-8-17-9-10-19-21(24(17,5)6)22(27)20(23(19)29-16(4)26)14(2)12-18(11-13)28-15(3)25/h12,17-18,20,23H,1,7-11H2,2-6H3/b14-12+/t17-,18+,20-,23+/m1/s1 |
| Smiles | C/C/1=C\[C@H](CC(=C)CC[C@@H]2CCC3=C(C2(C)C)C(=O)[C@@H]1[C@H]3OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| 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