(2R,3R,6S,8R,12R,16S,20R,21S)-14-ethyl-4,6,19,21-tetramethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane
PubChem CID: 5316483
Connections displayed (default: 10).
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| Topological Polar Surface Area | 67.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3R,6S,8R,12R,16S,20R,21S)-14-ethyl-4,6,19,21-tetramethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C27H43NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXIRRKBJKCADDR-BGBMRJJTSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.73 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.928 |
| Compound Name | (2R,3R,6S,8R,12R,16S,20R,21S)-14-ethyl-4,6,19,21-tetramethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 493.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 493.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 493.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.005574200000002 |
| Inchi | InChI=1S/C27H43NO7/c1-7-28-12-24(13-29-2)9-8-18(31-4)26-16-10-15-17(30-3)11-25(19(16)20(15)32-5)27(23(26)28,35-14-34-25)22(33-6)21(24)26/h15-23H,7-14H2,1-6H3/t15?,16-,17+,18?,19-,20?,21-,22+,23?,24+,25-,26?,27+/m1/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H]([C@]5(C31)[C@]6(C[C@@H](C7C[C@@H]4[C@@H]6C7OC)OC)OCO5)OC)OC)COC |
| 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