[(1R,2S,5S,7S,9R,11S,13R)-5-bromo-13-hydroxy-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-11-yl] acetate
PubChem CID: 162975725
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,5S,7S,9R,11S,13R)-5-bromo-13-hydroxy-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-11-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C17H27BrO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GMBJRQXOVSETGR-ZYRABZMGSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -3.568 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.389 |
| Compound Name | [(1R,2S,5S,7S,9R,11S,13R)-5-bromo-13-hydroxy-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-11-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.104 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 391.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3499724 |
| Inchi | InChI=1S/C17H27BrO5/c1-9(19)21-11-8-16(4)13(20)6-10(11)17(5)14(22-16)7-12(18)15(2,3)23-17/h10-14,20H,6-8H2,1-5H3/t10-,11+,12+,13-,14+,16-,17+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@]2([C@@H](C[C@H]1[C@]3([C@@H](O2)C[C@@H](C(O3)(C)C)Br)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Atropubescens (Plant) Rel Props:Source_db:cmaup_ingredients