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Chemical structure of trans-Doxercalciferol

GC39028

trans-Doxercalciferol

Also known as trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-Doxercalciferol is an isomer of Doxercalciferol

ChemicalCAS74007-20-8MW412.65FormulaC28H44O2
CAS number
74007-20-8
Molecular weight
412.65
Formula
C28H44O2
Solubility
DMSO ： 50 mg/mL (121·17 mM; Need ultrasonic)
InChIKey
HKXBNHCUPKIYDM-HBZIUUSASA-N
Catalogue number
GC39028
Brand
GLPBIO
Computed properties PubChem CID 46705423 · XLogP 6.3 · TPSA 40.5 Ų · H-bond donors 2
XLogP
6.3
TPSA
40.5 Ų
H-bond donors
2
H-bond acceptors
2
Rotatable bonds
5
Heavy atoms
30

SMILES C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/C[C@H](C[C@@H](C3=C)O)O)C

Computed descriptors from PubChem (CID 46705423), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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