(1S,3S,9S,10S,11R,14S,15S)-10-ethyl-9-hydroxy-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12,16-dioxa-4-azatetracyclo[7.6.1.11,4.011,15]heptadecane-13,17-dione
PubChem CID: 102153651
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3S,9S,10S,11R,14S,15S)-10-ethyl-9-hydroxy-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12,16-dioxa-4-azatetracyclo[7.6.1.11,4.011,15]heptadecane-13,17-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H31NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CSTQKQCDRBVFEP-ZRKPCFGQSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.234 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.822 |
| Compound Name | (1S,3S,9S,10S,11R,14S,15S)-10-ethyl-9-hydroxy-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12,16-dioxa-4-azatetracyclo[7.6.1.11,4.011,15]heptadecane-13,17-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 421.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 421.21 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 421.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.461538000000002 |
| Inchi | InChI=1S/C22H31NO7/c1-4-13-17-16(12(3)19(25)29-17)21-10-14(15-9-11(2)18(24)28-15)23(20(21)26)8-6-5-7-22(13,27)30-21/h11-17,27H,4-10H2,1-3H3/t11-,12-,13-,14-,15-,16-,17-,21-,22-/m0/s1 |
| Smiles | CC[C@H]1[C@H]2[C@H]([C@@H](C(=O)O2)C)[C@@]34C[C@H](N(C3=O)CCCC[C@@]1(O4)O)[C@@H]5C[C@@H](C(=O)O5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients