[(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-22-acetyloxy-10,13,14,16,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-12-yl] (2R)-2-methylbutanoate
PubChem CID: 162999170
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-22-acetyloxy-10,13,14,16,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-12-yl] (2R)-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C34H53NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGLGBGJPSFTVOW-ROYCHNIZSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -3.808 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.574 |
| Compound Name | [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-22-acetyloxy-10,13,14,16,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-12-yl] (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 635.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 635.367 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 635.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.330929000000002 |
| Inchi | InChI=1S/C34H53NO10/c1-7-17(3)29(39)44-26-25-19(15-35-14-16(2)8-9-23(35)31(25,6)40)20-13-32-27(33(20,41)28(26)38)21(37)12-22-30(32,5)11-10-24(43-18(4)36)34(22,42)45-32/h16-17,19-28,37-38,40-42H,7-15H2,1-6H3/t16-,17+,19-,20-,21+,22-,23-,24-,25+,26+,27+,28-,30-,31+,32+,33-,34+/m0/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]1O)O)[C@@H](C[C@H]7[C@@]5(CC[C@@H]([C@@]7(O6)O)OC(=O)C)C)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