[(1S,3S,4S,6S,9R,10S,11S,13S,14S,16S)-3,16-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecan-6-yl] acetate
PubChem CID: 101248706
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3S,4S,6S,9R,10S,11S,13S,14S,16S)-3,16-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecan-6-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C22H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IZYFVNNZSKOJBA-NUCFWJAHSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -3.359 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.901 |
| Compound Name | [(1S,3S,4S,6S,9R,10S,11S,13S,14S,16S)-3,16-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecan-6-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.347949600000001 |
| Inchi | InChI=1S/C22H34O6/c1-11(24)27-15-5-6-20(4)16(19(15,2)3)13(25)9-21-8-12-7-14(17(20)21)28-22(12,10-23)18(21)26/h12-18,23,25-26H,5-10H2,1-4H3/t12-,13+,14+,15+,16-,17+,18+,20-,21+,22-/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@@H]4C[C@@H]5C[C@@]3(C[C@@H]([C@@H]2C1(C)C)O)[C@@H]([C@@]5(O4)CO)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Melissoides (Plant) Rel Props:Source_db:cmaup_ingredients