[(1R,2S,3S,4R,5R,6S,7S,8S,9R,13R,14R,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-2,5,7-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-14-yl] acetate
PubChem CID: 24832651
Connections displayed (default: 10).
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| Topological Polar Surface Area | 180.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1R,2S,3S,4R,5R,6S,7S,8S,9R,13R,14R,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-2,5,7-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-14-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -1.9 |
| Molecular Formula | C31H47NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKCMGHNUHIRVEI-DMYOPOESSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -3.403 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.381 |
| Compound Name | [(1R,2S,3S,4R,5R,6S,7S,8S,9R,13R,14R,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-2,5,7-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-14-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 641.305 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 641.305 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 641.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.848508200000001 |
| Inchi | InChI=1S/C31H47NO13/c1-9-32-12-27(13-39-5)17(43-14(2)33)10-18(40-6)30-21(27)20(41-7)19(23(30)32)31(45-16(4)35)22-25(44-15(3)34)28(37,11-29(22,30)38)26(42-8)24(31)36/h17-26,36-38H,9-13H2,1-8H3/t17-,18+,19+,20+,21-,22+,23?,24+,25-,26+,27+,28-,29+,30-,31+/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@]4(C[C@@]([C@@H]6OC(=O)C)([C@H]([C@@H]5O)OC)O)O)OC(=O)C)OC)OC)OC(=O)C)COC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Brachypodum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients