(3α,4α,5α,8α,9β,11α,13α,14β,16β,17E)-16-Acetoxy-3,11-dihydroxy-4,8,14-trimethyl-18-norcholesta-17,24-dien-21-oic acid hydrate (2:1)

More details:

• Systematic name

  (3alpha,4alpha,5alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta,17E)-16-Acetoxy-3,11-dihydroxy-4,8,14-trimethyl-18-norcholesta-17,24-dien-21-oic acid hydrate (2:1)

• SMILES

  C[C@@H]1[C@@H](CC[C@]2([C@H]1CC[C@]3([C@H]2[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(/C(=O)O)\CCC=C(C)C)OC(=O)C)C)O)C)C)O.C[C@@H]1[C@@H](CC[C@]2([C@H]1CC[C@]3([C@H]2[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(/C(=O)O)\CCC=C(C)C)OC(=O)C)C)O)C)C)O.O

• Std. InChi

  InChI=1S/2C31H48O6.H2O/c2*1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32;/h2*9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36);1H2/b2*26-20+;/t2*18-,21-,22-,23+,24+,25-,27-,29-,30-,31-;/m00./s1

• Std. InChIKey

  CSXHKOSAWQTJBT-FWLWUTRCSA-N

• Cite this record

  CSID:32701380, http://www.chemspider.com/Chemical-Structure.32701380.html (accessed 12:19, May 21, 2024)