Sessilifoline A
PubChem CID: 91885238
Connections displayed (default: 10).
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| Compound Synonyms | Sessilifoline A, 929637-35-4, AKOS032961670, FS-9166, (1S,3S,5R,6S,7R,10S,11R,12R,16S)-11-ethyl-7-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-9,17-dioxa-2-azapentacyclo[10.5.0.01,5.02,16.06,10]heptadecan-8-one |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,3S,5R,6S,7R,10S,11R,12R,16S)-11-ethyl-7-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-9,17-dioxa-2-azapentacyclo[10.5.0.01,5.02,16.06,10]heptadecan-8-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C22H31NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RRHMLMRBONYJOT-SVRYCYPKSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.754 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.435 |
| Compound Name | Sessilifoline A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 389.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 389.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 389.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3908504000000015 |
| Inchi | InChI=1S/C22H31NO5/c1-4-12-13-6-5-7-17-23-15(16-8-10(2)20(24)26-16)9-14(22(13,23)28-17)18-11(3)21(25)27-19(12)18/h10-19H,4-9H2,1-3H3/t10-,11+,12+,13+,14+,15-,16-,17-,18+,19-,22-/m0/s1 |
| Smiles | CC[C@@H]1[C@H]2CCC[C@H]3N4[C@@]2(O3)[C@H](C[C@H]4[C@@H]5C[C@@H](C(=O)O5)C)[C@@H]6[C@H]1OC(=O)[C@@H]6C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients