[(1S,2R,4R,6S,8S,9S,10S,11S,13S,15R)-2-acetyloxy-8,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 101938883
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 879.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,4R,6S,8S,9S,10S,11S,13S,15R)-2-acetyloxy-8,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C24H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNCWFRSZPTUDNL-KIIHINSDSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -3.582 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.118 |
| Compound Name | [(1S,2R,4R,6S,8S,9S,10S,11S,13S,15R)-2-acetyloxy-8,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8291736000000007 |
| Inchi | InChI=1S/C24H34O8/c1-10-13-7-14(27)18-23(6)15(28)8-16(31-11(2)25)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-16,18-21,27-28,30H,1,7-9H2,2-6H3/t13-,14+,15+,16+,18+,19-,20-,21+,23+,24+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@]3([C@@H](C4=C)O)[C@H](C(=O)[C@@H]2C1(C)C)OC(=O)C)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Leucophyllus (Plant) Rel Props:Source_db:cmaup_ingredients