(1R,2S,3S,4S,5S,6R,7S,8R,9S,10R,13S,16S,17R)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,4,7,8,16-pentol
PubChem CID: 101465272
Connections displayed (default: 10).
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,2S,3S,4S,5S,6R,7S,8R,9S,10R,13S,16S,17R)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,4,7,8,16-pentol |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C23H37NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBMFYKIWLRISGA-WEHMTGRVSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.537 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.648 |
| Compound Name | (1R,2S,3S,4S,5S,6R,7S,8R,9S,10R,13S,16S,17R)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,4,7,8,16-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 439.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 439.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 439.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2617038000000016 |
| Inchi | InChI=1S/C23H37NO7/c1-4-24-9-20(10-30-2)6-5-15(25)21-13(20)8-12(17(21)24)22(28)19(27)16(31-3)11-7-14(21)23(22,29)18(11)26/h11-19,25-29H,4-10H2,1-3H3/t11-,12+,13-,14+,15+,16-,17-,18+,19+,20+,21+,22-,23+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5([C@H]([C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6O)O)OC)O)O)O)COC |
| Nring | 6.0 |
| 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 Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients