[(1R,2R,3R,4S,6S,9S,10S,11S,13S,14S,16S)-3-acetyloxy-2,16-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecan-6-yl] acetate
PubChem CID: 101248708
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 842.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3R,4S,6S,9S,10S,11S,13S,14S,16S)-3-acetyloxy-2,16-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 | 1.6 |
| Molecular Formula | C24H36O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LCXCHVUBPCXAQS-KQJQWAKVSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.92 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.07 |
| Compound Name | [(1R,2R,3R,4S,6S,9S,10S,11S,13S,14S,16S)-3-acetyloxy-2,16-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 | 452.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3237728000000013 |
| Inchi | InChI=1S/C24H36O8/c1-11(26)30-15-6-7-22(5)17-14-8-13-9-23(17,20(29)24(13,10-25)32-14)19(28)16(31-12(2)27)18(22)21(15,3)4/h13-20,25,28-29H,6-10H2,1-5H3/t13-,14+,15+,16-,17+,18-,19+,20+,22+,23-,24-/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@@H]4C[C@@H]5C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)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