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Chemical structure of ZK168281

GC63266

ZK168281

Also known as ethyl (E)-3-[1-[(E,1R,4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]prop-2-enoate

ZK168281 is a 25-carboxylic ester 1α,25(OH)2D3 analog and a pure VDR antagonist with a Kd value of 0·1 nM

ChemicalCAS186371-96-0MW510.7FormulaC32H46O5
CAS number
186371-96-0
Molecular weight
510.7
Formula
C32H46O5
Solubility
DMSO ： 100 mg/mL (195·81 mM; Need ultrasonic)
InChIKey
FUDAEUIGIJZUAY-UMIRZPQISA-N
Catalogue number
GC63266
Brand
GLPBIO
Computed properties PubChem CID 9806383 · XLogP 4.8 · TPSA 87 Ų · H-bond donors 3
XLogP
4.8
TPSA
87 Ų
H-bond donors
3
H-bond acceptors
5
Rotatable bonds
9
Heavy atoms
37

SMILES CCOC(=O)/C=C/C1(CC1)[C@@H](/C=C/[C@@H](C)[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)O

Computed descriptors from PubChem (CID 9806383), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

Ordering in Israel

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Documents
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