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| CAS No.: | 65195-56-4 |
|---|---|
| Name: | Avermectin B1b |
| Molecular Structure: | |
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| Formula: | C47H70O14 |
| Molecular Weight: | 859.06 |
| Synonyms: | Abamectin B1b;Antibiotic C 076B1b;Avermectin B1b; |
| EINECS: | 265-611-9 |
| Density: | 1.25 g/cm3 |
| Melting Point: | 150-157 °C |
| Boiling Point: | 934.6 °C at 760 mmHg |
| Flash Point: | 268 °C |
| Appearance: | Yellowish liquid |
| PSA: | 170.06000 |
| LogP: | 4.98730 |
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Specification
The Avermectin B1b, with the CAS registry number 65195-56-4, is also known as Avermectin A1a, 5-O-demethyl-25-de(1-methylpropyl)-25-(1-methylethyl)-. Its EINECS registry number is 265-611-9. Its systematic name is called (2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-6'-(1-methylethyl)-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofur o[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-3-O-methyl-α-L-arabino-hexopyranoside.This chemical is yellowish liquid.
Physical properties about this chemical are: (1)ACD/LogP: 5.97; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 5.97; (4)ACD/LogD (pH 7.4): 5.97; (5)ACD/BCF (pH 5.5): 20427.78; (6)ACD/BCF (pH 7.4): 20427.49; (7)ACD/KOC (pH 5.5): 42348.94; (8)ACD/KOC (pH 7.4): 42348.33; (9)#H bond acceptors: 14; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 10; (12)Index of Refraction: 1.573; (13)Molar Refractivity: 226 cm3; (14)Molar Volume: 685.7 cm3; (15)Surface Tension: 52.8 dyne/cm; (16)Density: 1.25 g/cm3; (17)Flash Point: 268 °C; (18)Enthalpy of Vaporization: 154.28 kJ/mol; (19)Boiling Point: 934.6 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]2C)O[C@@H]3C(\C)=C\C[C@@H]7C[C@H](OC(=O)[C@@H]4/C=C(/C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@@]45O)C[C@]6(/C=C\[C@H](C)[C@H](O6)C(C) C)O7
(2)InChI: InChI=1/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
(3)InChIKey: ZFUKERYTFURFGA-PVVXTEPVBG