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135681-09-3

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Basic Information
CAS No.: 135681-09-3
Name: (13R)-5-O-Demethylavermectin A(sub 1a) hydrate
Article Data: 3
Molecular Structure:
Molecular Structure of 135681-09-3 ((13R)-5-O-Demethylavermectin A(sub 1a) hydrate)
Formula: C48H72O14
Molecular Weight: 873.091
Synonyms: L 693752;(13R)-5-O-Demethylavermectin A(sub 1a) hydrate;Avermectin A(sub 1a), 5-O-demethyl-, (13R)-, hydrate;
Density: 1.24 g/cm3
Boiling Point: 943.1 °C at 760 mmHg
Flash Point: 268.8 °C
PSA: 170.06000
LogP: 5.52150
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Specification

The Avermectin A1a,5-O-demethyl-, (13R)- (9CI), with the CAS registry number 135681-09-3, is also known as (13R)-5-O-Demethylavermectin A(sub 1a) hydrate and Avermectin A(sub 1a), 5-O-demethyl-, (13R)-, hydrate. This chemical's molecular formula is C48H72O14 and molecular weight is 873.0769. What's more, its systematic name is (2aE,4E,6S,6'R,7R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-20,20b-Dihydroxy-5',6,8,19-tetramethyl-6'-[(1S)-1-methylpropyl]-17-oxo-3',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanof uro[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.

Physical properties about the Avermectin A1a,5-O-demethyl-, (13R)- (9CI) are: (1) ACD/LogP: 6.65; (2) # of Rule of 5 Violations: 3; (3) ACD/LogD (pH 5.5): 6.65; (4) ACD/LogD (pH 7.4): 6.65; (5) ACD/BCF (pH 5.5): 66853.73; (6) ACD/BCF (pH 7.4): 66852.78; (7) ACD/KOC (pH 5.5): 98947.7; (8) ACD/KOC (pH 7.4): 98946.28; (9) #H bond acceptors: 14; (10) #H bond donors: 3; (11) #Freely Rotating Bonds: 11; (12) Polar Surface Area: 137.06 ?2; (13) Index of Refraction: 1.571; (14) Molar Refractivity: 230.42 cm3; (15) Molar Volume: 700.9 cm3; (16) Polarizability: 91.34×10-24 cm3; (17) Surface Tension: 52.5 dyne/cm; (18) Density: 1.24 g/cm3; (19) Flash Point: 268.8 °C; (20) Enthalpy of Vaporization: 155.69 kJ/mol; (21) Boiling Point: 943.1 °C at 760 mmHg; (22) Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C7O[C@H]2C[C@H](O[C@]1(O[C@@H](C(=C/C1)\C)[C@@H](C)CC)C2)C/C=C(\C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC)C3)[C@@H](OC)C4)[C@H](/C=C/C=C5/[C@@]6(O)[C@H]7/C=C(/C)[C@@H](O)[C @H]6OC5)C
(2) InChI: InChI=1/C48H72O14/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/h12-15,17,19,25-26,30-31,33-45,49-50,52H,11,16,18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42+,43+,44-,45+,47+,48+/m0/s1
(3) InChIKey: JYKKIIBDKWKXOX-VQNPJSKLBK

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 160 mg/kg (160 mg/kg)   Journal of Medicinal Chemistry. Vol. 35, Pg. 3873, 1992