Calcipotriol Impurity 2

cas: 112849-47-5 — see every product listed under this CAS number, including other names

Calcipotriol Impurity 2 (CAS 112849-47-5) is a chemical reagent available from Chemat. Available pack sizes: on request. Offered by: Chemat Brand.

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catalog numberULC148014
cas112849-47-5
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Trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-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 (CAS 112849-47-5) is a chemical compound with the molecular formula C27H40O3 and a molecular weight of 412.6 g/mol. IUPAC name: trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-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. InChIKey: LWQQLNNNIPYSNX-HFGONQAFSA-N.

Identity
Molecular formulaC27H40O3
Molecular weight412.6 g/mol
IUPAC nametrans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-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
InChIKeyLWQQLNNNIPYSNX-HFGONQAFSA-N
SMILESC[C@H](/C=C/[C@@H](C1CC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C\4/C[C@H](C[C@@H](C4=C)O)O)C

Computed by PubChem (NCBI)

Synonyms: (5E,24R)-Calcipotriene
Related forms of this compound
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-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 C27H40O3
trans-(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 C27H40O3
trans-(1R,3S,5E)-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 C27H40O3
cis-(1R,3R,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 C27H40O3
Isomers (same molecular formula)
(4R)-4-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpentan-1-one C27H40O3
(1R,3S)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol C27H40O3
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate C27H40O3
[(8R,9S,10R,13S,14S,17S)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate C27H40O3

Also listed as

(5E,24R)-Calcipotriene TRC CAS 112849-47-5