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CAS 77326-95-5

:

9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, monohydrate, (1α,3β,5Z,7E)-

Description:
9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, monohydrate, also known by its CAS number 77326-95-5, is a steroidal compound that is a derivative of cholesterol. This substance features a complex polycyclic structure characterized by a secosteroid framework, which indicates that it has undergone a cleavage of one of its rings. The presence of multiple hydroxyl (-OH) groups suggests that it exhibits significant hydrophilicity, influencing its solubility and reactivity. The specific stereochemistry, denoted by the (1α,3β,5Z,7E) configuration, indicates the spatial arrangement of atoms around the chiral centers, which is crucial for its biological activity. As a monohydrate, it contains one molecule of water per molecule of the compound, affecting its physical properties such as crystallinity and stability. This compound is of interest in biochemical research, particularly in studies related to steroid metabolism and the role of sterols in cellular processes. Its unique structure may also have implications in pharmacology and therapeutic applications.
Formula:C27H46O4
InChI:InChI=1S/C27H44O3.H2O/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2;/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3;1H2/b20-10+,21-11-;/t18-,22-,23-,24+,25+,27-;/m1./s1
InChI key:InChIKey=VMBWEMQRTFKRSU-RFHBVEJWSA-N
SMILES:C[C@@]12[C@](\C(=C\C=C\3/C(=C)[C@@H](O)C[C@H](O)C3)\CCC1)(CC[C@@]2([C@@H](CCCC(C)(C)O)C)[H])[H].O
Synonyms:
  • 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, monohydrate, (1α,3β,5Z,7E)-
  • 1α,25-Dihydroxycholecalciferol monohydrate
  • Calcitriol H20
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