SureCN1801657
PubChem CID: 118701199
Connections displayed (default: 10).
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| Compound Synonyms | Delphinine, SureCN1801657 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2R,3R,4R,5S,6S,8R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C33H45NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | REVYTWNGZDPRKE-DBMGXYMYSA-N |
| Fcsp3 | 0.7575757575757576 |
| Logs | -4.245 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.214 |
| Compound Name | SureCN1801657 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 599.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 599.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 599.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.173326013953491 |
| Inchi | InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24?,25+,26-,27?,28-,30+,31+,32-,33+/m1/s1 |
| Smiles | CC(=O)O[C@]12C[C@@H]([C@]3(C[C@H]([C@@H]1[C@H]3OC(=O)C4=CC=CC=C4)[C@]56[C@H](CC[C@@]7([C@H]5[C@H](C2C6N(C7)C)OC)COC)OC)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients