(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate

The Thapsigargin, with the CAS registry number 67526-95-8, is also known as Octanoic acid,(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-2-oxo-4-(1-oxobutoxy)azuleno[4,5-b]furan-7-ylester. It belongs to the product categories of Antitumor Agents; Intracellular Calcium Regulators Cancer Research; Intracellular Calcium Signaling; Therapy Adjuncts; Enzyme Inhibitors by Enzyme; Calcium signaling; Signalling. This chemical's molecular formula is C₃₄H₅₀O₁₂ and formula weight is 650.75. What's more, its IUPAC name is[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate. Its classification code is Enzyme inhibitors. It should be sealed and stored in a cool and dry place and be protected from oxides, heat, oxygen and light. Thapsigargin is useful in experimentation examining the impacts of increasing cytosolic calcium concentrations.

Physical properties of Thapsigargin are: (1)ACD/LogP: 6.61; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 6.61; (4)ACD/BCF (pH 5.5): 62113.8; (5)ACD/BCF (pH 7.4): 62065.46; (6)ACD/KOC (pH 5.5): 93873.76; (7)ACD/KOC (pH 7.4): 93800.71; (8)#H bond acceptors: 12; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 20; (11)Polar Surface Area: 171.96 Å²; (12)Index of Refraction: 1.539; (13)Molar Refractivity: 164.99 cm³; (14)Molar Volume: 525.9 cm³; (15)Surface Tension: 51.8 dyne/cm; (16)Density: 1.23 g/cm³; (17)Flash Point: 209 °C; (18)Enthalpy of Vaporization: 117.09 kJ/mol; (19)Boiling Point: 699.6 °C at 760 mmHg; (20)Vapour Pressure: 1.24E-22 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. It may cause sensitisation by inhalation. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O
(2)Isomeric SMILES: CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O
(3)InChI: InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1
(4)InChIKey: IXFPJGBNCFXKPI-FSIHEZPISA-N