5-Demethoxy-5-oxoavermectin A1a
PubChem CID: 163024384
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| Compound Synonyms | 5-Demethoxy-5-oxoavermectin A1a, 74950-67-7 |
|---|---|
| Topological Polar Surface Area | 167.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'S,24'S)-2-[(2S)-butan-2-yl]-24'-hydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2',21'-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C48H70O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OREMDKVSTHGUST-WNNKMZGNSA-N |
| Fcsp3 | 0.75 |
| Logs | -5.547 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.0 |
| Compound Name | 5-Demethoxy-5-oxoavermectin A1a |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 870.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 870.477 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 871.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.635858800000001 |
| Inchi | InChI=1S/C48H70O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-39,41-45,50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,41-,42-,43+,44-,45+,47+,48+/m0/s1 |
| Smiles | CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C(C5=O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Veronicastrum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients