CAS No.2222-07-3,CUCURBITACIN I Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	2222-07-3
Name:	CUCURBITACIN I
Article Data:	8

Formula:	C₃₀H₄₂O₇
Molecular Weight:	514.659
Synonyms:	19-Nor-9b,10a-lanosta-1,5,23-triene-3,11,22-trione, 2,16a,20,25-tetrahydroxy-9-methyl-(8CI);Elatericin B (6CI);Cucurbitacin I;JSI 124;NSC 521777;
EINECS:	218-736-8
Density:	1.26 g/cm³
Melting Point:	148-150°C
Boiling Point:	716.9 °C at 760 mmHg
Flash Point:	401.3 °C
Hazard Symbols:	XiT+
Risk Codes:	25-28
Safety:	1-22-45-36/37-28
Transport Information:	UN 2811 6.1/PG 1
PSA:	132.13000
LogP:	3.61940

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Specification

The cas register number of Cucurbitacin I is 2222-07-3. It also can be called as 2,16a,20,25-Tetrahydroxy-9b-methyl-10a-19-norlanosta-1,5,23(E)-triene-3,11,22-trione and the Systematic name about this chemical is (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione. It belongs to the Tri-Terpenoids.

Physical properties about Cucurbitacin I are: (1)ACD/LogP: 2.06; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 2.04 ; (5)#H bond acceptors: 7; (6)#H bond donors: 4; (7)#Freely Rotating Bonds: 9; (8)Polar Surface Area: 132.13Å²; (9)Index of Refraction: 1.593; (10)Molar Refractivity: 138.27 cm³; (11)Molar Volume: 407.6 cm³; (12)Polarizability: 54.81x10^-24cm³; (13)Surface Tension: 57.4 dyne/cm; (14)Enthalpy of Vaporization: 119.69 kJ/mol; (15)Vapour Pressure: 9.7E-24 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is very toxic if swallowed. When you are using it, wear suitable protective clothing and gloves, and also not breathe dust, keep locked up, after contact with skin, wash immediately with plenty of soap-suds. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: CC(CO)=CC(=O)CC(C)(O)C3C(O)CC4(C)C2CC=C1C(C=C(O)C(=O)C1(C)C)C2(C)C(=O)CC34C
(2)InChI: InChI=1/C30H42O7/c1-16(15-31)10-17(32)12-29(6,37)24-21(34)13-27(4)22-9-8-18-19(11-20(33)25(36)26(18,2)3)30(22,7)23(35)14-28(24,27)5/h8,10-11,19,21-22,24,31,33-34,37H,9,12-15H2,1-7H3
(3)InChIKey: OGQKEIDABATAPW-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C30H42O7/c1-16(15-31)10-17(32)12-29(6,37)24-21(34)13-27(4)22-9-8-18-19(11-20(33)25(36)26(18,2)3)30(22,7)23(35)14-28(24,27)5/h8,10-11,19,21-22,24,31,33-34,37H,9,12-15H2,1-7H3
(5)Std. InChIKey: OGQKEIDABATAPW-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	5mg/kg (5mg/kg)		Chimica Therapeutica. Vol. 4, Pg. 459, 1969.