(2S,6S,8R,16R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-2,21-diol
PubChem CID: 5316506
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,6S,8R,16R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-2,21-diol |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C25H39NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLMFFCVWRKKBJB-RDGACRACSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.05 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.475 |
| Compound Name | (2S,6S,8R,16R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-2,21-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 465.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 465.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 465.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.456339400000002 |
| Inchi | InChI=1S/C25H39NO7/c1-6-26-11-21(2)8-7-15(30-4)24-18(21)19(27)25(20(24)26)23(32-12-33-25)10-14(29-3)13-9-22(24,28)17(23)16(13)31-5/h13-20,27-28H,6-12H2,1-5H3/t13?,14-,15?,16?,17?,18?,19-,20?,21-,22-,23+,24?,25?/m0/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34C2[C@@H](C5(C31)[C@]6(C[C@@H](C7C[C@@]4(C6C7OC)O)OC)OCO5)O)OC)C |
| Nring | 7.0 |
| 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 Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Delphinium Elatum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Delphinium Iliense (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Delphinium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients