(1S,2R,3R,4S,5S,6S,8R,12R,16R,19S,20R,21S)-14-ethyl-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,21-diol
PubChem CID: 44445640
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL254802 |
|---|---|
| Topological Polar Surface Area | 80.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,3R,4S,5S,6S,8R,12R,16R,19S,20R,21S)-14-ethyl-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,21-diol |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C24H37NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLBOHEVJVBXZQZ-AAEPWEEPSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.583 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.302 |
| Compound Name | (1S,2R,3R,4S,5S,6S,8R,12R,16R,19S,20R,21S)-14-ethyl-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,21-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 435.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 435.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 435.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6637782000000017 |
| Inchi | InChI=1S/C24H37NO6/c1-5-25-10-21(2)7-6-15(29-4)23-13-8-12-14(28-3)9-22(16(13)17(12)26)24(20(23)25,31-11-30-22)19(27)18(21)23/h12-20,26-27H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20?,21+,22-,23+,24+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7O)OC)OCO5)O)OC)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Andersoni (Plant) Rel Props:Reference: - 2. Outgoing r'ship
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FOUND_INto/from Delphinium Cashmerianum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Delphinium Confusum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Delphinium Consolida (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Delphinium Cyphoplectrum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Delphinium Denudatum (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Delphinium Dictyocarpum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Delphinium Elatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Delphinium Fangshanense (Plant) Rel Props:Reference: - 15. Outgoing r'ship
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