[(3R,5S,8R,9R,10R,13S)-9-acetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 5316610
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3R,5S,8R,9R,10R,13S)-9-acetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C24H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VPEDJANREBSEFC-OPCNYFGASA-N |
| Fcsp3 | 0.75 |
| Logs | -3.669 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.014 |
| Compound Name | [(3R,5S,8R,9R,10R,13S)-9-acetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.462285200000001 |
| Inchi | InChI=1S/C24H36O6/c1-12-17-10-16-11-19(28)13(2)20(23(16,5)6)21(29-14(3)25)22(30-15(4)26)24(17,7)9-8-18(12)27/h16-19,21-22,27-28H,1,8-11H2,2-7H3/t16?,17-,18+,19+,21-,22+,24-/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1O)O)C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients