[(2S,9R,13S,15S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate
PubChem CID: 5320154
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,9R,13S,15S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C23H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XTAVFXFXCFHNNF-GSRPHJLWSA-N |
| Fcsp3 | 0.8695652173913043 |
| Rotatable Bond Count | 3.0 |
| Compound Name | [(2S,9R,13S,15S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 422.23 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 422.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7295116000000017 |
| Inchi | InChI=1S/C23H34O7/c1-10-7-15(25)21(27)23(5)13(10)8-16-22(4)14(9-17(26)30-16)11(2)18(28-6)19(20(22)23)29-12(3)24/h10-11,13-16,18-20,25H,7-9H2,1-6H3/t10?,11?,13?,14-,15?,16+,18-,19?,20?,22+,23-/m0/s1 |
| Smiles | CC1CC(C(=O)[C@]2(C1C[C@@H]3[C@@]4(C2C([C@H](C([C@@H]4CC(=O)O3)C)OC)OC(=O)C)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Laburnum Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients