Stigmasta-7,24-dien-26-oic acid, 2,3,14,20,22-pentahydroxy-6,12-dioxo-, δ-lactone, (2β,3β,5β,22R)-

CAS Registry Number®

42975-12-2
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CAS Name

Stigmasta-7,24-dien-26-oic acid, 2,3,14,20,22-pentahydroxy-6,12-dioxo-, δ-lactone, (2β,3β,5β,22R)-

Molecular Formula

C29H40O8

Molecular Mass

516.62

Cite this Page

Stigmasta-7,24-dien-26-oic acid, 2,3,14,20,22-pentahydroxy-6,12-dioxo-, δ-lactone, (2β,3β,5β,22R)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=42975-12-2 (retrieved 2024-09-23) (CAS RN: 42975-12-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1

InChIKey

InChIKey=LLPOMLNTBDOEOC-LYUHEGIFSA-N

SMILES

O[C@]12[C@@](C)([C@@]([C@@](C)(O)[C@]3(CC(CC)=C(C)C(=O)O3)[H])(CC1)[H])C(=O)C[C@]4(C2=CC(=O)[C@]5([C@]4(C)C[C@H](O)[C@H](O)C5)[H])[H]

Canonical SMILES

O=C1OC(CC(=C1C)CC)C(O)(C)C2CCC3(O)C4=CC(=O)C5CC(O)C(O)CC5(C)C4CC(=O)C23C

Other Names for this Substance

  • Stigmasta-7,24-dien-26-oic acid, 2,3,14,20,22-pentahydroxy-6,12-dioxo-, δ-lactone, (2β,3β,5β,22R)-
  • Ajugalactone