methyl 2-[(1S,3R,6R,7R,10S,11E,14S)-7-acetyloxy-6,10-dihydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-11-en-3-yl]prop-2-enoate
PubChem CID: 46193473
Connections displayed (default: 10).
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| Topological Polar Surface Area | 106.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl 2-[(1S,3R,6R,7R,10S,11E,14S)-7-acetyloxy-6,10-dihydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-11-en-3-yl]prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C23H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HYGQABJPKDJZNQ-DWXMRTLXSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -3.153 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.636 |
| Compound Name | methyl 2-[(1S,3R,6R,7R,10S,11E,14S)-7-acetyloxy-6,10-dihydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-11-en-3-yl]prop-2-enoate |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5596108000000015 |
| Inchi | InChI=1S/C23H36O7/c1-15(20(25)28-6)17-8-13-22(4,27)18(29-16(2)24)9-12-21(3,26)10-7-11-23(5)19(14-17)30-23/h7,10,17-19,26-27H,1,8-9,11-14H2,2-6H3/b10-7+/t17-,18-,19+,21-,22-,23+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC[C@](/C=C/C[C@]2([C@@H](O2)C[C@@H](CC[C@@]1(C)O)C(=C)C(=O)OC)C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erythrina Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Podocarpus Nubigenus (Plant) Rel Props:Source_db:cmaup_ingredients