Regelin

CAS Registry Number®

109974-21-2

CAS Name

Regelin

Molecular Formula

C31H48O4

Molecular Mass

484.71

Cite this Page

Regelin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=109974-21-2 (retrieved 2024-12-22) (CAS RN: 109974-21-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C31H48O4/c1-18-19(26(34)35-8)17-24(33)29(5)15-16-30(6)20(25(18)29)9-10-22-28(4)13-12-23(32)27(2,3)21(28)11-14-31(22,30)7/h9,18-19,21-22,24-25,33H,10-17H2,1-8H3/t18-,19+,21-,22+,24-,25-,28-,29-,30+,31+/m0/s1

InChIKey

InChIKey=YQPSLCRGQUNTRC-UXOWTMDMSA-N

SMILES

C[C@]12C([C@]3([C@@](C)(CC1)[C@@H](O)C[C@@H](C(OC)=O)[C@@H]3C)[H])=CC[C@]4([C@@]2(C)CC[C@@]5([C@]4(C)CCC(=O)C5(C)C)[H])[H]

Canonical SMILES

O=C(OC)C1CC(O)C2(C)CCC3(C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1C)C

Other Names for this Substance

  • Urs-12-en-30-oic acid, 22-hydroxy-3-oxo-, methyl ester, (22α)-
  • Regelin
  • (+)-Regelin