507-60-8

The CAS register number of Scilliroside is 507-60-8. It also can be called as Bufa-4,20,22-trienolide, 6- (acetyloxy)-3-(β-D-glucopyranosyloxy)-8,14-dihydroxy-, (3β,6β)- and the IUPAC name about this chemical is [8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate. The molecular formula about this chemical is C₃₂H₄₄O₁₂ and the molecular weight is 620.6846. Classification code about this chemical are Agricultural Chemical, Human Data, Natural Product and Rodenticide. This chemical is a toxic compound derived from the plant Urginea maritima and it is sometimes used as a rodenticide.

Physical properties about Scilliroside are: (1)ACD/LogP: -0.56; (2)# of Rule of 5 Violations: 3; (3)#H bond acceptors: 12; (4)#H bond donors: 6; (5)#Freely Rotating Bonds: 12; (6)Polar Surface Area: 126.44Ų; (7)Index of Refraction: 1.639; (8)Molar Refractivity: 153.48 cm³; (9)Molar Volume: 426.3 cm³; (10)Polarizability: 60.84x10^-24cm³; (11)Surface Tension: 74.1 dyne/cm; (12)Enthalpy of Vaporization: 131.62 kJ/mol; (13)Boiling Point: 794.4 °C at 760 mmHg; (14)Vapour Pressure: 3.57E-29 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. 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: O=C\1O\C=C(/C=C/1)[C@H]2CC[C@@]6(O)[C@]2(C)CC[C@H]5[C@@]6(O)C[C@@H](OC(=O)C)/C4=C/[C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)CC[C@@]45C
(2)InChI: InChI=1/C32H44O12/c1-16(34)42-21-13-31(39)23(8-10-30(3)19(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-20(21)29)43-28-27(38)26(37)25(36)22(14-33)44-28/h4-5,12,15,18-19,21-23,25-28,33,36-40H,6-11,13-14H2,1-3H3/t18-,19+,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1
(3)InChIKey: LSMIOFMZNVEEBR-ICLSSMQGBS
(4)Std. InChI: InChI=1S/C32H44O12/c1-16(34)42-21-13-31(39)23(8-10-30(3)19(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-20(21)29)43-28-27(38)26(37)25(36)22(14-33)44-28/h4-5,12,15,18-19,21-23,25-28,33,36-40H,6-11,13-14H2,1-3H3/t18-,19+,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1
(5)Std. InChIKey: LSMIOFMZNVEEBR-ICLSSMQGSA-N

The toxicity data is as follows: