[(1R,4S,6R,7S,10S,11S,13R)-6-acetyloxy-11,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 5321600
Connections displayed (default: 10).
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 862.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,4S,6R,7S,10S,11S,13R)-6-acetyloxy-11,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C24H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GNTVNVHWPBXBQA-LQXDNRCBSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -3.725 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.942 |
| Compound Name | [(1R,4S,6R,7S,10S,11S,13R)-6-acetyloxy-11,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6056798000000017 |
| Inchi | InChI=1S/C24H34O7/c1-12-19(28)23-8-7-17-21(4,5)20(31-14(3)26)16(30-13(2)25)10-22(17,6)18(23)15(27)9-24(12,29)11-23/h15-18,20,27,29H,1,7-11H2,2-6H3/t15-,16-,17+,18-,20-,22?,23+,24-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC2([C@H](CC[C@]34[C@H]2[C@H](C[C@](C3)(C(=C)C4=O)O)O)C([C@H]1OC(=O)C)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients