Cas no 166833-89-2 (Pregn-5-en-20-one, 3-[(O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-8,11,12,14-tetrahydroxy-, (3β,11α,12β,14β,17α)- (9CI))

Pregn-5-en-20-one, 3-[(O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-8,11,12,14-tetrahydroxy-, (3β,11α,12β,14β,17α)- (9CI) structure
166833-89-2 structure
Product Name:Pregn-5-en-20-one, 3-[(O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-8,11,12,14-tetrahydroxy-, (3β,11α,12β,14β,17α)- (9CI)
CAS No:166833-89-2
MF:C42H68O16
MW:828.979735374451
CID:144385
Update Time:2024-03-01

Pregn-5-en-20-one, 3-[(O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-8,11,12,14-tetrahydroxy-, (3β,11α,12β,14β,17α)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • StavarosideH
    • 4)-2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl)oxy]-8,11,12,14-tetrahydroxy-, (3b,11a,12b,14b,17a)- (9CI)
    • 4)-O-2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl-(1&reg
    • Stavaroside H
    • CID 101923694
    • Pregn-5-en-20-one, 3-[(O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-8,11,12,14-tetrahydroxy-, (3β,11α,12β,14β,17α)- (9CI)
    • Inchi： 1S/C42H68O16/c1-19(43)25-12-15-42(49)40(25,6)37(47)32(46)36-39(5)13-11-24(16-23(39)10-14-41(36,42)48)56-28-17-26(50-7)33(21(3)53-28)57-29-18-27(51-8)34(22(4)54-29)58-38-31(45)35(52-9)30(44)20(2)55-38/h10,20-22,24-38,44-49H,11-18H2,1-9H3/t20-,21-,22-,24+,25+,26+,27+,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1
    • InChI Key： SVPKMUNHZRQZNO-XNFHINBDSA-N
    • SMILES： O[C@]12CC[C@@H](C(C)=O)[C@@]1(C)[C@@H]([C@H]([C@@H]1[C@@]3(C)CC[C@@H](CC3=CC[C@@]21O)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](C)O1)O)OC)O)OC)OC)O)O

Computed Properties

  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 16
  • Heavy Atom Count: 58
  • Rotatable Bond Count: 10
  • Complexity: 1510
  • Topological Polar Surface Area: 222

Experimental Properties

  • Density: 1.33±0.1 g/cm3(Predicted)
  • Boiling Point: 878.3±65.0 °C(Predicted)
  • pka: 12.89±0.70(Predicted)

Pregn-5-en-20-one, 3-[(O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-8,11,12,14-tetrahydroxy-, (3β,11α,12β,14β,17α)- (9CI) Related Literature

Related Categories

166833-89-2 (Pregn-5-en-20-one, 3-[(O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-8,11,12,14-tetrahydroxy-, (3β,11α,12β,14β,17α)- (9CI)) Related Products

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