[(1S,2S,5R,6R,7R,12S,14R)-14-hydroxy-5,14-dimethyl-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-9(15)-en-7-yl] (E)-2-methylbut-2-enoate
PubChem CID: 163075556
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,5R,6R,7R,12S,14R)-14-hydroxy-5,14-dimethyl-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-9(15)-en-7-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HHMGKCVCAMWORU-BVLUOJBOSA-N |
| Fcsp3 | 0.65 |
| Logs | -2.814 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.49 |
| Compound Name | [(1S,2S,5R,6R,7R,12S,14R)-14-hydroxy-5,14-dimethyl-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-9(15)-en-7-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.756911000000001 |
| Inchi | InChI=1S/C20H24O7/c1-5-8(2)17(21)25-11-6-10-14-12(26-19(10)23)7-20(4,24)15(14)16-13(11)9(3)18(22)27-16/h5,9,11-13,15-16,24H,6-7H2,1-4H3/b8-5+/t9-,11-,12+,13-,15+,16+,20-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1CC2=C3[C@H](C[C@@]([C@@H]3[C@@H]4[C@@H]1[C@H](C(=O)O4)C)(C)O)OC2=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pseudognaphalium Affine (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Torreya Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Vernonia Pachyclada (Plant) Rel Props:Source_db:cmaup_ingredients