Abamectin B1B
PubChem CID: 6858005
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| Compound Synonyms | Avermectin B1b, 65195-56-4, Abamectin B1b, abamectin component B1b, Abamectin komponente B1b, UNII-W8DT67027W, Antibiotic C 076B(sub 1b), AvermectinB1b, W8DT67027W, EINECS 265-611-9, Abamectin B1b (~90%), Avermectin A1a, 5-O-demethyl-25-de(1-methylpropyl)-25-(1-methylethyl)-, CHEBI:29537, (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-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'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one, IVERMECTIN IMPURITY B (EP IMPURITY), IVERMECTIN IMPURITY B [EP IMPURITY], C47H70O14, 5-O-Demethyl-25-de(1-methylpropyl)-25-(1-methylethyl)-avermectin A1a, Spiro[11,15-methano-2H,13H,17H-furo[4,3,2-pq][2,6]benzodioxacyclooctadecin-13,2'-[2H]pyran], avermectin A1a deriv., Abamectin B1b, Antibiotic C 076B1b, Avermectin B1b, SCHEMBL653557, CHEMBL2079552, DTXSID4058239, ZFUKERYTFURFGA-PVVXTEPVSA-N, LMPK04000020, CS-0719, Abamectin B1b, abamectin component B1b, Avermectin A(sub 1a), 5-O-demethyl-25-de(1-methylpropyl)-25-(1-methylethyl)-, FA153220, HY-15309, Avermectin B1b 100 microg/mL in Acetonitrile, Q27110130, 265-611-9 |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1710.0 |
| 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'R,21'R,24'S)-21',24'-dihydroxy-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'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C47H70O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFUKERYTFURFGA-PVVXTEPVSA-N |
| Fcsp3 | 0.7659574468085106 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Abamectin B1B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 858.477 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 858.477 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 859.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.902890600000003 |
| Inchi | InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1 |
| Smiles | C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C(C)C)C)O |
| 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