CAS Registry Number®
112965-21-6
CAS Name
Calcipotriol
Molecular Formula
C27H40O3
Molecular Mass
412.60
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
- Dovonex
- Daivonex
- Calcipotriene
- Calciptriol
- Psorcutan
- PRI 2201
Deleted or Replaced CAS Registry Numbers
112828-00-9
