[(1R,2S,3S,5R,6S,10R,11S,14R,16S,17S,18R,19S)-2,19-diacetyloxy-6,10-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate
PubChem CID: 70692811
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| Compound Synonyms | CHEMBL2062941 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2S,3S,5R,6S,10R,11S,14R,16S,17S,18R,19S)-2,19-diacetyloxy-6,10-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C31H35NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPZCKTUZVQUMAM-AQMOIDDXSA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -3.583 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.564 |
| Compound Name | [(1R,2S,3S,5R,6S,10R,11S,14R,16S,17S,18R,19S)-2,19-diacetyloxy-6,10-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 549.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 549.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 549.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.377144000000002 |
| Inchi | InChI=1S/C31H35NO8/c1-13-10-30-11-17-23-29(4)12-18(40-27(36)16-8-6-5-7-9-16)26(39-15(3)34)31(23)24(30)22(38-14(2)33)19(13)21(35)20(30)25(31)32(17)28(29)37/h5-9,17-26,28,35,37H,1,10-12H2,2-4H3/t17-,18-,19-,20?,21-,22+,23+,24+,25?,26+,28-,29+,30-,31+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@@H](C3C4[C@]56[C@H]1[C@]3(C[C@H]7[C@@H]5[C@@](C[C@@H]([C@H]6OC(=O)C)OC(=O)C8=CC=CC=C8)([C@@H](N74)O)C)CC2=C)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients