Madecassic acid

CAS Registry Number®

18449-41-7
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CAS Name

Madecassic acid

Molecular Formula

C30H48O6

Molecular Mass

504.70

Cite this Page

Madecassic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=18449-41-7 (retrieved 2024-05-05) (CAS RN: 18449-41-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    265-268 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1

InChIKey

InChIKey=PRAUVHZJPXOEIF-AOLYGAPISA-N

SMILES

C[C@@]12[C@@]3([C@](C)([C@@]4(C)C(=CC3)[C@]5([C@@](C(O)=O)(CC4)CC[C@@H](C)[C@@H]5C)[H])C[C@@H](O)[C@]1([C@@](CO)(C)[C@@H](O)[C@H](O)C2)[H])[H]

Canonical SMILES

O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C3(C)CC1

Other Names for this Substance

  • Urs-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, (2α,3β,4α,6β)-
  • Urs-12-en-28-oic acid, 2α,3β,6β,23-tetrahydroxy-
  • Brahmic acid
  • (2α,3β,4α,6β)-2,3,6,23-Tetrahydroxyurs-12-en-28-oic acid
  • 2α,3β,6β,23-Tetrahydroxy-urs-12-en-28-oic acid

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Deleted or Replaced CAS Registry Numbers

125265-67-0, 2268037-88-1

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