Chasmaconitin
PubChem CID: 78358511
Connections displayed (default: 10).
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| Compound Synonyms | Chasmaconitin, Chasmaconitine, 3-Deoxyindaconitine, 3,15-Dideoxyaconitine, 16-Ethyl-1,6,19-trimethoxy-4-(methoxymethyl)aconitane-8,10,11-triol 8-acetate 10-benzoate, (1alpha,6alpha,10alpha,19beta)-, 6846-46-4, Aconitane-8,10,11-triol, 16-ethyl-1,6,19-trimethoxy-4-(methoxymethyl)-, 8-acetate 10-benzoate, (1alpha,6alpha,10alpha,19beta)- |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4R,5S,6S,8R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-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 | 2.2 |
| Molecular Formula | C34H47NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SENAVQJHBYGFIW-RNDQQCMWSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -4.204 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.379 |
| Compound Name | Chasmaconitin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 613.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 613.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 613.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.425046690909092 |
| Inchi | InChI=1S/C34H47NO9/c1-7-35-17-31(18-39-3)14-13-22(40-4)34-21-15-32(38)23(41-5)16-33(44-19(2)36,25(28(34)35)26(42-6)27(31)34)24(21)29(32)43-30(37)20-11-9-8-10-12-20/h8-12,21-29,38H,7,13-18H2,1-6H3/t21-,22+,23+,24-,25?,26+,27-,28?,29-,31+,32+,33-,34?/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@H](C(C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)COC |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients