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117065-98-2

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Basic Information
CAS No.: 117065-98-2
Name: Acarbose tridecaacetate
Article Data: 2
Molecular Structure:
Molecular Structure of 117065-98-2 (Acarbose tridecaacetate)
Formula: C51H69NO31
Molecular Weight: 1192.1
Synonyms: [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;
Density: 1.395 g/cm3
Boiling Point: 989.727 °C at 760 mmHg
Flash Point: 552.367 °C
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Specification

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