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65792-05-4

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Basic Information
CAS No.: 65792-05-4
Name: Agrimophol
Molecular Structure:
Molecular Structure of 65792-05-4 (Agrimophol)
Formula: C26H34O8
Molecular Weight: 474.551
Synonyms: 6-(3-Butyryl-2, 6-dihydroxy-4-methoxy-5-methylbenzyl)-3, 5-dihydroxy-4, 6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2, 4-dien-1-one;
Density: 1.265 g/cm3
Boiling Point: 713 °C at 760 mmHg
Flash Point: 236.8 °C
PSA: 141.36000
LogP: 4.78840
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    The Agrimophol, with the CAS registry number 65792-05-4, is also known as 6-(3-Butyryl-2, 6-dihydroxy-4-methoxy-5-methylbenzyl)-3, 5-dihydroxy-4, 6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2, 4-dien-1-one. This chemical's molecular formula is C26

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Specification

The Agrimophol, with the CAS registry number 65792-05-4, is also known as 6-(3-Butyryl-2, 6-dihydroxy-4-methoxy-5-methylbenzyl)-3, 5-dihydroxy-4, 6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2, 4-dien-1-one. This chemical's molecular formula is C26H34O8 and molecular weight is 474.54. What's more, its IUPAC name is 6-[(3-Butanoyl-2, 6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3, 5-dihydroxy-4, 6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2, 4-dien-1-one. This chemical's classification codes are Drug / Therapeutic Agent; Natural Product.

Physical properties about Agrimophol are: (1)ACD/LogP: 5.14; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.66; (4)ACD/LogD (pH 7.4): 1.67; (5)ACD/BCF (pH 5.5): 157.5; (6)ACD/BCF (pH 7.4): 1.59; (7)ACD/KOC (pH 5.5): 494.8; (8)ACD/KOC (pH 7.4): 5; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 97.36 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 126.28 cm3; (15)Molar Volume: 375 cm3; (16)Polarizability: 50.06×10-24 cm3; (17)Surface Tension: 55.7 dyne/cm; (18)Density: 1.265 g/cm3; (19)Flash Point: 236.8 °C; (20)Enthalpy of Vaporization: 107.95 kJ/mol; (21)Boiling Point: 713 °C at 760 mmHg; (22)Vapour Pressure: 5.3E-21 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(\C1=C(/O)\C(=C(\O)C(C1=O)(Cc2c(O)c(C(=O)CCC)c(OC)c(c2O)C)C)C)C(C)CC
(2) InChI: InChI=1/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,29-32H,8-11H2,1-7H3
(3) InChIKey: NQGCBDWQKDAGTK-UHFFFAOYAU

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 435mg/kg (435mg/kg)   Drugs of the Future. Vol. 8, Pg. 182, 1983.