[(2R,4R,6S,9R,13R)-2-methoxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-6-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
PubChem CID: 10971129
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,4R,6S,9R,13R)-2-methoxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-6-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C23H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MUFAXWFNPPKDPA-SIFVIOSXSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -4.428 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.746 |
| Compound Name | [(2R,4R,6S,9R,13R)-2-methoxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-6-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.010024800000001 |
| Inchi | InChI=1S/C23H32O5/c1-13-15-7-8-19(25)23(5)10-9-20(28-14(2)24)22(3,4)18(23)12-17(27-6)16(11-15)21(13)26/h11,15,17-18,20H,1,7-10,12H2,2-6H3/t15-,17-,18-,20+,23-/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C[C@H](C3=C[C@@H](CCC2=O)C(=C)C3=O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Shikokiana (Plant) Rel Props:Source_db:cmaup_ingredients