Name: Trichoderonin
SKU: 4682-50-2

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Basic Information

Molecular Structure:
CAS No.:	4682-50-2
Name:	Trichoderonin
Article Data:	2

Formula:	C₁₇H₂₄O₄
Molecular Weight:	292.375
Synonyms:	CAS# 4682-50-2;Trichodermin;(2S,5R,10R)-5,5a,8-Trimethyl-2,3,4,5,5a,6,7,9a-octahydrospiro[2,5-methano-1-benzoxepine-10,2-oxiran]-4-yl acetate;12,13-Epoxytrichothec-9-en-4-ol acetate;Trichothec-9-en-4.beta.-ol, 12, 13-epoxy-, acetate;Trichothec-9-en-4-ol, 12,13-epoxy-, acetate, (4beta)-;Trichothec-9-en-4-ol,12,13-epoxy-,acetate,(4a)-;Trichothec-9-en-4beta-ol, 12,13-epoxy-,, acetate (8CI);Trichothec-9-en-4.beta.-ol, 12, 13-epoxy-,, acetate;Trichothec-9-en-4-ol, 12,13-epoxy-, acetate, (4.beta.)-;Trichothec-9-en-4-ol, 12,13-epoxy-, acetate;Trichoderonin;WG 696;
Density:	1.19g/cm³
Melting Point:	46°, 58-60° (Colvin)
Boiling Point:	371.2°Cat760mmHg
Flash Point:	161°C
PSA:	48.06000
LogP:	2.61090

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Specification

The Trichodermin, with the CAS registry number 4682-50-2.It belongs to the product Medicine raw materials. This chemical's molecular formula is C₁₇H₂₄O₄and molecular weight is 292.37. What's more, Its systematic name is Trichothec-9-en-4-ol, 12,13-epoxy-, acetate. It is antifungal metabolite from several fungi, mainly Trichoderma viride. The Trichodermin inhibits protein synthesis by binding to ribosomes, proposed as antifungal and antineoplastic, used as tool in cellular biochemistry.

Physical properties about Trichodermin are: (1)ACD/LogP: 2.634; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.63; (4)ACD/LogD (pH 7.4): 2.63; (5)ACD/BCF (pH 5.5): 59.11; (6)ACD/BCF (pH 7.4): 59.11 ; (7)ACD/KOC (pH 5.5): 645.31; (8)ACD/KOC (pH 7.4): 645.31; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.545; (13)Molar Refractivity: 77.569 cm³; (14)Molar Volume: 245.233 cm³; (15)Surface Tension: 42.4090003967285 dyne/cm; (16)Density: 1.192 g/cm³; (17)Flash Point: 160.98 °C; (18)Enthalpy of Vaporization: 61.823 kJ/mol; (19)Boiling Point: 371.232 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:CC(=O)OC1C[C@H]3O[C@@H]4/C=C(/C)CC[C@]4(C)[C@]1(C)[C@@]23CO2;
(2)Std. InChI:InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13?,14-,15+,16-,17+/m1/s1;
(3)Std. InChIKey:HNEGCRMUYSKRRR-IKDFJIFVSA-N.

The toxicity data of Trichodermin as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	500mg/kg (500mg/kg)		Bulletin du Cancer. Vol. 73, Pg. 402, 1986.
mouse	LD50	subcutaneous	500mg/kg (500mg/kg)		Netherlands Application Patent Document. Vol. #302527,