[(1S,2R,3R,4S,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-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: 162995398
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 92.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | YVVFVJVAHWNXNY-XYKVKDPYSA-N |
| Fcsp3 | 0.7647058823529411 |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 43.0 |
| Compound Name | [(1S,2R,3R,4S,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-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 | 597.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 597.33 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 597.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4S,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.989699613953489 |
| Inchi | InChI=1S/C34H47NO8/c1-7-35-17-32(18-38-3)14-13-24(40-5)34-22-15-21-23(39-4)16-33(43-19(2)36,26(30(34)35)28(41-6)29(32)34)25(22)27(21)42-31(37)20-11-9-8-10-12-20/h8-12,21-30H,7,13-18H2,1-6H3/t21-,22+,23-,24-,25+,26-,27-,28-,29+,30+,32-,33+,34-/m0/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)OC)OC(=O)C)OC)OC)COC |
| Xlogp | 3.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C34H47NO8 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Hemsleyanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Duranta Erecta (Plant) Rel Props:Source_db:cmaup_ingredients