Rotundic acid

CAS Registry Number®

20137-37-5

CAS Name

Rotundic acid

Molecular Formula

C30H48O5

Molecular Mass

488.70

Cite this Page

Rotundic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=20137-37-5 (retrieved 2024-11-24) (CAS RN: 20137-37-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    272-274 °C (decomp)

Source(s)

  • (1) Denotes property values from the ZIC/VINITI data file provided by InfoChem.

Other Names and Identifiers

InChI

InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1

InChIKey

InChIKey=YLHQFGOOMKJFLP-LTFXOGOQSA-N

SMILES

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

Canonical SMILES

O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC1

Other Names for this Substance

  • Urs-12-en-28-oic acid, 3,19,23-trihydroxy-, (3β,4α)-
  • Urs-12-en-28-oic acid, 3β,19,23-trihydroxy-
  • (3β,4α)-3,19,23-Trihydroxyurs-12-en-28-oic acid
  • Rotundic acid
  • 3β,19α,23-Trihydroxyurs-12-en-28-oic acid

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