methyl (1S,2S,3R,6R,7S)-3-[(2E,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate
PubChem CID: 163025398
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,2S,3R,6R,7S)-3-[(2E,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C23H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AZMYPPRBOSDBMG-IDBGUKRESA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -2.54 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.255 |
| Compound Name | methyl (1S,2S,3R,6R,7S)-3-[(2E,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.487610800000001 |
| Inchi | InChI=1S/C23H36O7/c1-15(24)30-13-16(7-6-10-21(2,3)27)17-8-11-22(4)14-23(28,12-9-18(22)25)19(17)20(26)29-5/h6-7,10,17-19,25,27-28H,8-9,11-14H2,1-5H3/b10-6+,16-7-/t17-,18-,19+,22+,23-/m0/s1 |
| Smiles | CC(=O)OC/C(=C/C=C/C(C)(C)O)/[C@@H]1CC[C@@]2(C[C@]([C@H]1C(=O)OC)(CC[C@@H]2O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alsophila Spinulosa (Plant) Rel Props:Source_db:cmaup_ingredients