Cas no 96829-53-7 (3-{[2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3-methylhex-2-enoate)

3-{[2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3-methylhex-2-enoate structure
96829-53-7 structure
Product Name:3-{[2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3-methylhex-2-enoate
CAS No:96829-53-7
MF:C56H90O19
MW:1067.30242013931
CID:1990800
PubChem ID:496284
Update Time:2024-03-01

3-{[2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3-methylhex-2-enoate Chemical and Physical Properties

Names and Identifiers

    • 3-{[2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3-methylhex-2-enoate
    • LogP
    • 3-{[2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy}-8,14,17-trihydroxy-20-oxop
    • Pregn-5-en-20-one, 3-[(O-2,6-dideoxy-3-O-methyl-α-L-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-α-L-lyxo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-12-[[(2E)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-8,14,17-trihydro...
    • DTXSID601317428
    • Otophylloside B 4'''-O-alpha-L-cymaropyranoside
    • 171422-82-5
    • Inchi： 1S/C56H90O19/c1-28(2)29(3)21-43(58)72-42-27-41-52(9)17-16-36(22-35(52)15-18-55(41,61)56(62)20-19-54(60,34(8)57)53(42,56)10)71-44-24-38(64-12)49(31(5)68-44)74-46-26-40(66-14)51(33(7)70-46)75-47-25-39(65-13)50(32(6)69-47)73-45-23-37(63-11)48(59)30(4)67-45/h15,21,28,30-33,36-42,44-51,59-62H,16-20,22-27H2,1-14H3
    • InChI Key： YUDOHRCAEPBFBO-UHFFFAOYSA-N
    • SMILES： OC12CCC(C(C)=O)(C1(C)C(CC1C3(C)CCC(CC3=CCC21O)OC1CC(C(C(C)O1)OC1CC(C(C(C)O1)OC1CC(C(C(C)O1)OC1CC(C(C(C)O1)O)OC)OC)OC)OC)OC(C=C(C)C(C)C)=O)O

Computed Properties

  • Exact Mass: 1066.607631
  • Monoisotopic Mass: 1066.607631
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 19
  • Heavy Atom Count: 75
  • Rotatable Bond Count: 18
  • Complexity: 2050
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 24
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 235
  • XLogP3: 4.1

Experimental Properties

  • Density: 1.26
  • Boiling Point: 979.5°C at 760 mmHg
  • Flash Point: 261.9°C
  • Refractive Index: 1.56

3-{[2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3-methylhex-2-enoate Related Literature

Related Categories

96829-53-7 (3-{[2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3-methylhex-2-enoate) Related Products

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