[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-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: 102147497
Connections displayed (default: 10).
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| Topological Polar Surface Area | 162.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-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 | -0.6 |
| Molecular Formula | C32H43NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYVGYFIPTOWNRV-BMTFSNIDSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.643 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.244 |
| Compound Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-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 | 617.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 617.284 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 617.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7577994909090924 |
| Inchi | InChI=1S/C32H43NO11/c1-15(34)44-32-20-17(12-30(38,27(42-5)25(32)36)26(20)43-28(37)16-9-7-6-8-10-16)31-19(40-3)11-18(35)29(14-39-2)13-33-24(31)21(32)22(41-4)23(29)31/h6-10,17-27,33,35-36,38H,11-14H2,1-5H3/t17-,18-,19+,20-,21+,22+,23-,24-,25+,26-,27+,29+,30-,31+,32-/m1/s1 |
| Smiles | CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2[C@H]6NC7)OC)COC)O)OC |
| 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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all