[(16S)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] acetate
PubChem CID: 5321446
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(16S)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H29NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DWUXLTHMRXTVCJ-RDWLVGASSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.337 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.72 |
| Compound Name | [(16S)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 355.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.215 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 355.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4302636000000004 |
| Inchi | InChI=1S/C22H29NO3/c1-11-8-20-9-22(25)18-19(3)5-4-6-21(18)16(20)15(26-12(2)24)13(11)7-14(20)17(21)23(22)10-19/h13-18,25H,1,4-10H2,2-3H3/t13?,14?,15?,16?,17?,18?,19?,20?,21?,22-/m0/s1 |
| Smiles | CC(=O)OC1C2CC3C4C56C1C3(CC2=C)C[C@@]7(C5C(CCC6)(CN47)C)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spiraea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients