[(1S,3S,4S,6S,9R,10S,11S,13S,14S,16S)-3-acetyloxy-16-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecan-6-yl] acetate
PubChem CID: 101248707
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3S,4S,6S,9R,10S,11S,13S,14S,16S)-3-acetyloxy-16-hydroxy-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 | 2.6 |
| Molecular Formula | C24H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LUHCQTRIEYKIPM-MBBRFJOFSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.757 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.03 |
| Compound Name | [(1S,3S,4S,6S,9R,10S,11S,13S,14S,16S)-3-acetyloxy-16-hydroxy-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 | 436.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8356790000000007 |
| Inchi | InChI=1S/C24H36O7/c1-12(26)29-16-10-23-9-14-8-15(31-24(14,11-25)20(23)28)19(23)22(5)7-6-17(30-13(2)27)21(3,4)18(16)22/h14-20,25,28H,6-11H2,1-5H3/t14-,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[C@@H]([C@@H]2C1(C)C)OC(=O)C)[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