Calcipotriol

CAS Registry Number®

112965-21-6

CAS Name

Calcipotriol

Molecular Formula

C27H40O3

Molecular Mass

412.60

Cite this Page

Calcipotriol.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=112828-00-9 (retrieved 2024-11-23) (CAS RN: 112965-21-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    166-168 °C

Source(s)

  • (1) Drugs - Synonyms and Properties data were obtained from Ashgate Publishing Co. (US)

Other Names and Identifiers

InChI

InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1

InChIKey

InChIKey=LWQQLNNNIPYSNX-UROSTWAQSA-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](/C=C/[C@@H](O)C4CC4)C)[H])[H]

Canonical SMILES

OC(C=CC(C)C1CCC2C(=CC=C3C(=C)C(O)CC(O)C3)CCCC21C)C4CC4

Other Names for this Substance

  • 1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)-
  • 9,10-Secochola-5,7,10(19),22-tetraene-1,3,24-triol, 24-cyclopropyl-, (1α,3β,5Z,7E,22E,24S)-
  • (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-Cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol
  • MC 903
  • Calcipotriol

View All

Deleted or Replaced CAS Registry Numbers

112828-00-9

CAS INSIGHTSTM
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