[8-Acetyloxy-11-ethyl-5,14-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: 5100366
Connections displayed (default: 10).
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| Compound Synonyms | Indaconitine, 4491-19-4, Indaconitone, PD118891 |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [8-acetyloxy-11-ethyl-5,14-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 | 1.3 |
| Molecular Formula | C34H47NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHDZNMWTZQPAEW-UHFFFAOYSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -3.78 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.807 |
| Compound Name | [8-Acetyloxy-11-ethyl-5,14-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 | 629.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 629.32 |
| 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 | -3.9045980666666678 |
| Inchi | InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3 |
| Smiles | CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)O)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Chasmanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Hemsleyanum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients