[(1R,4S,5R,6R,9R,10S,11S,13R)-13-hydroxy-5-(hydroxymethyl)-5,6,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 101617536
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,4S,5R,6R,9R,10S,11S,13R)-13-hydroxy-5-(hydroxymethyl)-5,6,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C23H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VAXDNENIVKCKGW-KJGTUTIFSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -2.644 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.034 |
| Compound Name | [(1R,4S,5R,6R,9R,10S,11S,13R)-13-hydroxy-5-(hydroxymethyl)-5,6,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.003624000000001 |
| Inchi | InChI=1S/C23H34O5/c1-13-6-8-20(4)17(21(13,5)12-24)7-9-22-11-23(27,14(2)19(22)26)10-16(18(20)22)28-15(3)25/h13,16-18,24,27H,2,6-12H2,1,3-5H3/t13-,16+,17+,18+,20-,21-,22-,23+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@]1(C)CO)CC[C@]34[C@H]2[C@H](C[C@](C3)(C(=C)C4=O)O)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients