Calcitriol

CAS Registry Number®

32222-06-3
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CAS Name

Calcitriol

Molecular Formula

C27H44O3

Molecular Mass

416.64

Cite this Page

Calcitriol.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=32222-06-3 (retrieved 2024-06-21) (CAS RN: 32222-06-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    113 °C

Source(s)

  • (1) PhysProp data were obtained from Syracuse Research Corporation of Syracuse, New York (US)

Other Names and Identifiers

InChI

InChI=1S/C27H44O3/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/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

InChIKey

InChIKey=GMRQFYUYWCNGIN-NKMMMXOESA-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]

Canonical SMILES

OC1C(=C)C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(O)(C)C)CC(O)C1

Other Names for this Substance

  • 1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-
  • 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1α,3β,5Z,7E)-
  • (1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol
  • 1,25-Dihydroxycholecalciferol
  • 1α,25-Dihydroxycholecalciferol

Deleted or Replaced CAS Registry Numbers

125338-24-1, 69878-52-0, 1000873-74-4

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