[(1S,3S,5S,8S,9R,11R,14R,16S,17R,18S,19S)-10,19-diacetyloxy-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate
PubChem CID: 101603172
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3S,5S,8S,9R,11R,14R,16S,17R,18S,19S)-10,19-diacetyloxy-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C26H33NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CXQAPRGJWIADOG-GJGXFFNJSA-N |
| Fcsp3 | 0.8076923076923077 |
| Logs | -3.952 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.545 |
| Compound Name | [(1S,3S,5S,8S,9R,11R,14R,16S,17R,18S,19S)-10,19-diacetyloxy-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 471.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 471.226 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 471.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0795100000000017 |
| Inchi | InChI=1S/C26H33NO7/c1-11-6-24-9-16-19-23(5)7-15(32-12(2)28)8-25(19)20(24)18(33-13(3)29)17(11)21(34-14(4)30)26(24,31)22(25)27(16)10-23/h15-22,31H,1,6-10H2,2-5H3/t15-,16-,17+,18+,19+,20+,21?,22-,23+,24+,25-,26-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@]2(CN3[C@@H]4[C@H]2[C@]5(C1)[C@H]3[C@]6(C([C@H]7[C@H]([C@@H]5[C@]6(C4)CC7=C)OC(=O)C)OC(=O)C)O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients