Acarbose tridecaacetate

The chemical with CAS registry number of 117065-98-2 is known as Acarbose tridecaacetate. The systematic name is [4,5-Diacetoxy-3-[3,4-diacetoxy-6-methyl-5-[[4,5,6-triacetoxy-3-(acetoxymethyl)cyclohex-2-en-1-yl]amino]tetrahydropyran-2-yl]oxy-6-[4,5,6-triacetoxy-2-(acetoxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methyl acetate. In addition, the formula is C₅₁H₆₉NO₃₁ and the molecular weight is 1192.08. What's more, it is used as an intermediate in the preparation of acarbose.

Physical properties about 117065-98-2 are: (1)ACD/LogP: 3.42; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.335; (4)ACD/LogD (pH 7.4): 3.418; (5)ACD/BCF (pH 5.5): 192.692; (6)ACD/BCF (pH 7.4): 232.979; (7)ACD/KOC (pH 5.5): 1423.477; (8)ACD/KOC (pH 7.4): 1721.087; (9)#H bond acceptors: 32; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 35; (12)Index of Refraction: 1.534; (13)Molar Refractivity: 265.801 cm³; (14)Molar Volume: 854.647 cm³; (15)Surface Tension: 58.362 dyne/cm; (16)Density: 1.395 g/cm³; (17)Flash Point: 552.367 °C; (18)Enthalpy of Vaporization: 144.517 kJ/mol; (19)Boiling Point: 989.727 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
1. SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2OC(=O)C)OC(=O)C)OC3C(OC(C(C3OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)NC4C=C(C(C(C4OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
2. InChI: InChI=1/C51H69NO31/c1-19-37(52-34-15-33(16-66-20(2)53)38(70-23(5)56)43(73-26(8)59)39(34)71-24(6)57)42(72-25(7)58)46(76-29(11)62)49(69-19)82-40-36(18-68-22(4)55)81-51(48(78-31(13)64)45(40)75-28(10)61)83-41-35(17-67-21(3)54)80-50(79-32(14)65)47(77-30(12)63)44(41)74-27(9)60/h15,19,34-52H,16-18H2,1-14H3
3. InChIKey: DEPYMLFJKYFQBH-UHFFFAOYAL
4. Std. InChI: InChI=1S/C51H69NO31/c1-19-37(52-34-15-33(16-66-20(2)53)38(70-23(5)56)43(73-26(8)59)39(34)71-24(6)57)42(72-25(7)58)46(76-29(11)62)49(69-19)82-40-36(18-68-22(4)55)81-51(48(78-31(13)64)45(40)75-28(10)61)83-41-35(17-67-21(3)54)80-50(79-32(14)65)47(77-30(12)63)44(41)74-27(9)60/h15,19,34-52H,16-18H2,1-14H3
5. Std. InChIKey: DEPYMLFJKYFQBH-UHFFFAOYSA-N