[(1S,2S,6S,9S,10S,11R,12S,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-10,12,14,16,17,23-hexahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoate
PubChem CID: 162985159
Connections displayed (default: 10).
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| Topological Polar Surface Area | 207.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(1S,2S,6S,9S,10S,11R,12S,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-10,12,14,16,17,23-hexahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C37H59NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAYNFRRRRZOVDM-KMCBUUMWSA-N |
| Fcsp3 | 0.945945945945946 |
| Logs | -3.179 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.593 |
| Compound Name | [(1S,2S,6S,9S,10S,11R,12S,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-10,12,14,16,17,23-hexahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 709.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 709.404 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 709.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.336918800000003 |
| Inchi | InChI=1S/C37H59NO12/c1-8-18(4)30(42)49-29-24(39)23-19(16-38-15-17(3)10-11-21(38)34(23,7)45)20-14-35-28(36(20,29)46)26(41)25(40)27-32(35,5)13-12-22(37(27,47)50-35)48-31(43)33(6,44)9-2/h17-29,39-41,44-47H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-,28+,29-,32-,33-,34+,35+,36-,37+/m0/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H]1[C@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients