[(1R,2R,3R,4S,6S,9S,10S,11S,13S)-2-acetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 5317641
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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 | 847.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,3R,4S,6S,9S,10S,11S,13S)-2-acetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C24H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XZPDAMUMGORTPO-HZWKRDQHSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -3.276 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.762 |
| Compound Name | [(1R,2R,3R,4S,6S,9S,10S,11S,13S)-2-acetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.555279800000001 |
| Inchi | InChI=1S/C24H34O7/c1-11-14-9-15(27)18-23(6)8-7-16(30-12(2)25)22(4,5)19(23)17(28)21(31-13(3)26)24(18,10-14)20(11)29/h14-19,21,27-28H,1,7-10H2,2-6H3/t14-,15+,16+,17-,18+,19-,21+,23+,24+/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)O)OC(=O)C)C(=O)C4=C)O)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