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Triciferol 10mg

CAT: 0628-A24009-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A24009-10Size:10 mg
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CAS Number
957214-00-5

Chemical Information

Triciferol

See also: Triciferol (annotation moved to).

CAS Number957214-00-5
PubChem CID17757734
IUPAC Name(2E,4E,6R)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-N-hydroxy-4-methylhepta-2,4-dienamide
Molecular FormulaC26H39NO4
Molecular Weight429.6
XLogP4.3
Topological Polar Surface Area89.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity768
SMILES
C[C@H](/C=C(\C)/C=C/C(=O)NO)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C
InChI
InChI=1S/C26H39NO4/c1-17(6-11-25(30)27-31)13-18(2)23-9-10-24-20(5-4-12-26(23,24)3)8-7-19-14-21(28)16-22(29)15-19/h6-8,11,13,18,21-24,28-29,31H,4-5,9-10,12,14-16H2,1-3H3,(H,27,30)/b11-6+,17-13+,20-8+/t18-,21-,22-,23-,24+,26-/m1/s1
InChIKey
QOEMKJVIXGOYHR-SYOSPHLFSA-N
Chemical Structure
2D Structure
2D structure of Triciferol
CAS: 957214-00-5
CID: 17757734
Formula: C26H39NO4
MW: 429.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.6
XLogP34.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass429.28790873
Monoisotopic Mass429.28790873
Topological Polar Surface Area89.8 Ų
Heavy Atom Count31
Formal Charge0
Complexity768
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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