Calcipotriol monohydrate

CAS Registry Number®

147657-22-5
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CAS Name

Calcipotriol monohydrate

Molecular Formula

C27H40O3.H2O

Cite this Page

Calcipotriol monohydrate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=147657-22-5 (retrieved 2024-05-13) (CAS RN: 147657-22-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C27H40O3.H2O/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;1H2/b13-6+,19-7+,21-10-;/t17-,22-,23-,24+,25-,26+,27-;/m1./s1

InChIKey

InChIKey=XBKHACNRWFKJNC-MANNPBRJSA-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].O

Canonical SMILES

O.OC1C(=C)C(=CC=C2CCCC3(C)C2CCC3C(C=CC(O)C4CC4)C)CC(O)C1

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-, hydrate (1:1), (1R,3S,5Z)-
  • 9,10-Secochola-5,7,10(19),22-tetraene-1,3,24-triol, 24-cyclopropyl-, monohydrate, (1α,3β,5Z,7E,22E,24S)-
  • Calcipotriol monohydrate

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