[(5R,6S,8R,13S,17R)-8-acetyloxy-11-formyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 5317220
Connections displayed (default: 10).
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| Topological Polar Surface Area | 150.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(5R,6S,8R,13S,17R)-8-acetyloxy-11-formyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C33H43NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPCBLJIREWOBMS-HYWQDQHISA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.218 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.555 |
| Compound Name | [(5R,6S,8R,13S,17R)-8-acetyloxy-11-formyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 629.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 629.284 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 629.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3436252666666677 |
| Inchi | InChI=1S/C33H43NO11/c1-17(36)45-33-21-19(13-31(39,28(43-5)26(33)37)27(21)44-29(38)18-9-7-6-8-10-18)32-20(41-3)11-12-30(15-40-2)14-34(16-35)25(32)22(33)23(42-4)24(30)32/h6-10,16,19-28,37,39H,11-15H2,1-5H3/t19?,20?,21?,22?,23?,24-,25?,26?,27?,28+,30+,31-,32?,33-/m1/s1 |
| Smiles | CC(=O)O[C@]12C([C@@H]([C@]3(CC(C1C3OC(=O)C4=CC=CC=C4)C56[C@@H]7C(C2C5N(C[C@@]7(CCC6OC)COC)C=O)OC)O)OC)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients