[(2R,3R,5S,6S,8R,12R,13R,16R,20R,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]docosan-21-yl] acetate
PubChem CID: 54607995
Connections displayed (default: 10).
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| Compound Synonyms | NSC624745, NSC-624745 |
|---|---|
| Topological Polar Surface Area | 75.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 931.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,5S,6S,8R,12R,13R,16R,20R,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]docosan-21-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C27H41NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OWWYREKLGMILGW-JNAWDUEQSA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -3.958 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.504 |
| Compound Name | [(2R,3R,5S,6S,8R,12R,13R,16R,20R,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]docosan-21-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 491.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 491.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 491.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5126750000000024 |
| Inchi | InChI=1S/C27H41NO7/c1-7-28-12-24(3)9-8-18(31-5)26-16-10-15-17(30-4)11-25(19(16)20(15)32-6)27(23(26)28,34-13-33-25)22(21(24)26)35-14(2)29/h15-23H,7-13H2,1-6H3/t15-,16+,17-,18?,19+,20?,21+,22-,23+,24-,25+,26?,27-/m0/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H]([C@]5([C@@H]31)[C@]6(C[C@@H]([C@@H]7C[C@@H]4[C@@H]6C7OC)OC)OCO5)OC(=O)C)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 Aconitum Finetianum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Consolida Ajacis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Delphinium Elatum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Delphinium Iliense (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Delphinium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients