[(5R,8S,9S,10R,13S)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
PubChem CID: 45114964
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 807.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(5R,8S,9S,10R,13S)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C25H39NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZEBMMHUDQRRILP-KUCSHRDKSA-N |
| Fcsp3 | 0.96 |
| Logs | -3.4 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.999 |
| Compound Name | [(5R,8S,9S,10R,13S)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 449.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 449.278 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 449.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8299456000000016 |
| Inchi | InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15?,16+,17?,18?,19?,20?,21?,22-,23+,24+,25?/m1/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34[C@H]1[C@H](CC23)[C@]5(CC([C@H]6CC4C5C6OC(=O)C)OC)O)O)COC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Confusum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Delphinium Denudatum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients