Product Name

  • Name

    Vipsogal

  • EINECS
  • CAS No. 139163-20-5
  • Density
  • Solubility
  • Melting Point
  • Formula C81H124F3N5O28
  • Boiling Point 603.2 °C at 760 mmHg
  • Molecular Weight 1672.8632
  • Flash Point 318.6 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 139163-20-5 (Vipsogal)
  • Hazard Symbols
  • Synonyms Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-6,9-difluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-, (6alpha,11beta,16alpha)-, mixt. with O-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(3-deoxy-3-(methylamino)-alpha-D-xylopyranosyl-(1-6))-2-deoxy-D-streptamine, (R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide and (11beta,16beta)-9-fluoro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione;
  • PSA
  • LogP

Vipsogal Specification

The Vipsogal is an organic compound with the formula C81H124F3N5O28. With the CAS registry number 139163-20-5, it is also named as Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-6,9-difluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-, (6α,11β,16α)-, mixt. with O-2-amino-2-deoxy-α-D-glucopyranosyl-(1-4)-O-(3-deoxy-3-(methylamino)-α-D-xylopyranosyl-(1-6))-2-deoxy-D-streptamine, (R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide and (11β,16β)-9-fluoro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione.

Physical properties about Vipsogal are: (1)ACD/LogP: 4.42; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.42; (4)ACD/LogD (pH 7.4): 4.42; (5)ACD/BCF (pH 5.5): 1348.8; (6)ACD/BCF (pH 7.4): 1348.8; (7)ACD/KOC (pH 5.5): 6053.62; (8)ACD/KOC (pH 7.4): 6053.6; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 95.97 Å2; (13)Flash Point: 318.6 °C; (14)Enthalpy of Vaporization: 102.93 kJ/mol; (15)Boiling Point: 603.2 °C at 760 mmHg; (16)Vapour Pressure: 4.58E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)C3(F)[C@]4(/C=C\C(=O)\C=C4\CC[C@@H]23)C)CC.O=C(OCC(=O)[C@]45OC(O[C@H]5C[C@H]3[C@@H]2C[C@H](F)C\1=C\C(=O)\C=C/[C@]/1(C)C2(F)[C@@H](O)C[C@@]3 4C)(C)C)C.O=C(NCCCO)[C@H](O)C(C)(C)CO.O(C2C(O)C(OC1OC(CO)C(O)C(O)C1N)C(N)CC2N)C3OCC(O)C(NC)C3O
(2)InChI: InChI=1/C28H37FO7.C26H32F2O7.C18H36N4O10.C9H19NO4/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5;1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5;1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17;1-9(2,6-12)7(13)8(14)10-4-3-5-11/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3;6-8,15-16,18-19,21,31H,9-12H2,1-5H3;5-18,22-28H,2-4,19-21H2,1H3;7,11-13H,3-6H2,1-2H3,(H,10,14)/t16-,19-,20-,21-,25-,26-,27?,28-;15-,16-,18-,19-,21-,23-,24-,25?,26+;;7-/m00.0/s1
(3)InChIKey: BFBXIVVNAOCSJM-JQQZISSTBV
(4)Std. InChI: InChI=1S/C28H37FO7.C26H32F2O7.C18H36N4O10.C9H19NO4/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5;1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5;1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17;1-9(2,6-12)7(13)8(14)10-4-3-5-11/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3;6-8,15-16,18-19,21,31H,9-12H2,1-5H3;5-18,22-28H,2-4,19-21H2,1H3;7,11-13H,3-6H2,1-2H3,(H,10,14)/t16-,19-,20-,21-,25-,26-,27?,28-;15-,16-,18-,19-,21-,23-,24-,25?,26+;;7-/m00.0/s1
(5)Std. InChIKey: BFBXIVVNAOCSJM-JQQZISSTSA-N

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