methyl (2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carboxylate
PubChem CID: 101158171
Connections displayed (default: 10).
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| Topological Polar Surface Area | 78.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C21H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PPHCYWKQJLNLQQ-LHRKNCQUSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -5.323 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.634 |
| Compound Name | methyl (2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.211122437037037 |
| Inchi | InChI=1S/C21H24O6/c1-11(2)12-5-6-13-7-14(25-19(13)22)10-21(3)18(27-21)17-9-15(20(23)24-4)16(8-12)26-17/h7,9,12,14,18H,1,5-6,8,10H2,2-4H3/t12-,14-,18-,21-/m1/s1 |
| Smiles | CC(=C)[C@@H]1CCC2=C[C@H](C[C@@]3([C@H](O3)C4=CC(=C(C1)O4)C(=O)OC)C)OC2=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Walujewii (Plant) Rel Props:Source_db:cmaup_ingredients