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Acarbose tridecaacetate
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Name

Acarbose tridecaacetate

 EINECS N/A
CAS No. 117065-98-2 Density 1.395 g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C51H69NO31 Boiling Point 989.727 °C at 760 mmHg
Molecular Weight 1192.1 Flash Point 552.367 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 117065-98-2 (Acarbose tridecaacetate) Hazard Symbols N/A
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;

Article Data 2

Acarbose tridecaacetate 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

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