Buddlejasaponin IV

CAS Registry Number®

139523-30-1
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CAS Name

Buddlejasaponin IV

Molecular Formula

C48H78O18

Molecular Mass

943.12

Cite this Page

Buddlejasaponin IV.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=139523-30-1 (retrieved 2024-05-18) (CAS RN: 139523-30-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    288-290 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C48H78O18/c1-22-30(53)37(65-39-35(58)33(56)31(54)23(18-49)62-39)38(66-40-36(59)34(57)32(55)24(19-50)63-40)41(61-22)64-29-10-11-43(4)25(44(29,5)20-51)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-60-48)28(52)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38-,39+,40+,41+,43+,44+,45-,46+,47-,48+/m1/s1

InChIKey

InChIKey=IRJDRINEGANBIK-ARKKLDSOSA-N

SMILES

C[C@]12[C@@]3([C@]4([C@@](CO3)([C@@H](O)C1)CCC(C)(C)C4)[H])C=C[C@]5([C@@]2(C)CC[C@@]6([C@]5(C)CC[C@H](O[C@H]7[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@@H](C)O7)[C@]6(CO)C)[H])[H]

Canonical SMILES

OCC1OC(OC2C(O)C(OC(OC3CCC4(C)C5C=CC67OCC8(CCC(C)(C)CC68)C(O)CC7(C)C5(C)CCC4C3(C)CO)C2OC9OC(CO)C(O)C(O)C9O)C)C(O)C(O)C1O

Other Names for this Substance

  • β-D-Galactopyranoside, (3β,4α,16β)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-6-deoxy-
  • (3β,4α,16β)-13,28-Epoxy-16,23-dihydroxyolean-11-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-6-deoxy-β-D-galactopyranoside
  • Buddlejasaponin IV
  • Saikosaponin 1
  • Buddleoglucoside IV

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