Phytolaccagenic acid

CAS Registry Number®

54928-05-1
No image available.

CAS Name

Phytolaccagenic acid

Molecular Formula

C31H48O6

Molecular Mass

516.71

Cite this Page

Phytolaccagenic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=54928-05-1 (retrieved 2024-06-26) (CAS RN: 54928-05-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    143-146 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)/t20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1

InChIKey

InChIKey=YAGYBNOEVSEGSL-HGDAMUQJSA-N

SMILES

C(O)(=O)[C@]12[C@](C=3[C@](C)([C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@@](CO)(C)[C@@H](O)CC5)[H])[H])CC1)(C[C@](C(OC)=O)(C)CC2)[H]

Canonical SMILES

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

Other Names for this Substance

  • Olean-12-ene-28,29-dioic acid, 3,23-dihydroxy-, 29-methyl ester, (3β,4α,20β)-
  • Phytolaccinic acid
  • Phytolaccagenic acid