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Product Overview

Product Code

TRC-C144230

CAS Number

147657-22-5

Product Format

Neat

Molecular Formula

C27 H40 O3 . H2 O

Molecular Weight

430.62

API Family

Calcipotriol

Product Categories

TRC

Product Type

Bioactive Small Molecule, Metabolite

Documentation

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Product Information

Chemical Data

Analyte Name

Calcipotriol monohydrate

CAS Number

147657-22-5

Molecular Formula

C27 H40 O3 . H2 O

Molecular Weight

430.62

Accurate Mass

430.3083

SMILES

O.C[C@H](\C=C\[C@@H](O)C1CC1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

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, /t17-,22-,23-,24+,25-,26+,27-, /m1./s1, 1H2/b13-6+,19-7+,21-10-, /h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3

IUPAC

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;hydrate

Product Data

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

API Family

Calcipotriol

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