CUCURBITACIN I

 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: 132.13Ų; (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: