Virgaureasaponin 1

CAS Registry Number®

112515-98-7

CAS Name

Virgaureasaponin 1

Molecular Formula

C59H96O27

Molecular Mass

1237.38

Cite this Page

Virgaureasaponin 1.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=112515-98-7 (retrieved 2024-11-23) (CAS RN: 112515-98-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    235 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C59H96O27/c1-22-33(65)36(68)40(72)49(78-22)83-45-28(63)20-77-48(43(45)75)82-44-24(3)80-50(42(74)39(44)71)84-46-38(70)34(66)23(2)79-52(46)86-53(76)59-15-14-54(4,5)16-26(59)25-10-11-31-55(6)17-27(62)47(85-51-41(73)37(69)35(67)29(19-60)81-51)56(7,21-61)30(55)12-13-57(31,8)58(25,9)18-32(59)64/h10,22-24,26-52,60-75H,11-21H2,1-9H3/t22-,23+,24-,26-,27-,28+,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51-,52-,55-,56-,57+,58+,59+/m0/s1

InChIKey

InChIKey=CIWGZAMPYZZVBR-NHSSBWMZSA-N

SMILES

C(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@H](O)CO3)[C@H](C)O2)[C@@H](O)[C@@H](O)[C@@H](C)O1)(=O)[C@]56[C@](C=7[C@@](C)(C[C@H]5O)[C@@]8(C)[C@](CC7)([C@]9(C)[C@@](CC8)([C@@](CO)(C)[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@@H](O)C9)[H])[H])(CC(C)(C)CC6)[H]

Canonical SMILES

O=C(OC1OC(C)C(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C2O)C56CCC(C)(C)CC6C7=CCC8C9(C)CC(O)C(OC%10OC(CO)C(O)C(O)C%10O)C(C)(CO)C9CCC8(C)C7(C)CC5O

Other Names for this Substance

  • Olean-12-en-28-oic acid, 3-(β-D-glucopyranosyloxy)-2,16,23-trihydroxy-, O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-β-D-xylopyranosyl-(1→4)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-6-deoxy-β-D-galactopyranosyl ester, (2β,3β,4α,16α)-
  • Virgaureasaponin 1
  • Bellidiastroside D1
  • Bellissaponin BS2
  • Bernardioside D

Deleted or Replaced CAS Registry Numbers

172929-35-0

CAS INSIGHTSTM
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