Phytolaccagenin

CAS Registry Number®

1802-12-6

CAS Name

Phytolaccagenin

Molecular Formula

C31H48O7

Molecular Mass

532.71

Cite this Page

Phytolaccagenin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1802-12-6 (retrieved 2024-11-24) (CAS RN: 1802-12-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    317 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1

InChIKey

InChIKey=CYJWWQALTIKOAG-FLORRLIPSA-N

SMILES

C[C@]12C([C@]3([C@@](C(O)=O)(CC1)CC[C@@](C(OC)=O)(C)C3)[H])=CC[C@]4([C@@]2(C)CC[C@@]5([C@]4(C)C[C@H](O)[C@H](O)[C@]5(CO)C)[H])[H]

Canonical SMILES

O=C(O)C12CCC(C(=O)OC)(C)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1

Other Names for this Substance

  • Olean-12-ene-28,29-dioic acid, 2,3,23-trihydroxy-, 29-methyl ester, (2β,3β,4α,20β)-
  • Olean-12-ene-28,30-dioic acid, 2β,3β,23-trihydroxy-, 30-methyl ester
  • Phytolaccagenin
  • Phytolaccagenine
  • Jaligonic acid 30-methyl ester

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