7-Angeloyl-9-(2-methylbutyryl)heliotridine
PubChem CID: 91748012
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| Compound Synonyms | HCWYTYBGRVJHCP-IAYSQSOGSA-N, 7-Angeloyl-9-(2-methylbutyryl)heliotridine |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C18H27NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HCWYTYBGRVJHCP-IAYSQSOGSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.63 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.129 |
| Compound Name | 7-Angeloyl-9-(2-methylbutyryl)heliotridine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 321.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 321.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3585854 |
| Inchi | InChI=1S/C18H27NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h6-7,12,15-16H,5,8-11H2,1-4H3/b13-6+/t12?,15-,16+/m0/s1 |
| Smiles | CCC(C)C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynoglossum Zeylanicum (Plant) Rel Props:Source_db:cmaup_ingredients