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TEI-9648

CAT: 0926-YGA38821-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-YGA38821-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
173388-21-1
MDL Number
MFCD12912576
Smiles
C1=CC2=C (C=C1Cl) NN=C (C2=O) C (=O) O
Molecular Formula
C27H38O4
Molecular Weight
426.6 g/mol
Controlled
No

Chemical Information

(23R)-1alpha-hydroxy-25,27-didehydrovitamin D3 26,23-lactone

(23R)-1alpha-hydroxy-25,27-didehydrovitamin D3 26,23-lactone is a vitamin D.

CAS Number173388-21-1
PubChem CID9547693
IUPAC Name(5R)-5-[(2R)-2-[(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]propyl]-3-methylideneoxolan-2-one
Molecular FormulaC27H38O4
Molecular Weight426.6
XLogP4.8
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity821
SMILES
C[C@H](C[C@@H]1CC(=C)C(=O)O1)[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
InChI
InChI=1S/C27H38O4/c1-16(12-22-13-17(2)26(30)31-22)23-9-10-24-19(6-5-11-27(23,24)4)7-8-20-14-21(28)15-25(29)18(20)3/h7-8,16,21-25,28-29H,2-3,5-6,9-15H2,1,4H3/b19-7+,20-8-/t16-,21-,22-,23-,24+,25+,27-/m1/s1
InChIKey
SAODSJHDCZTVAT-JXJLEVNFSA-N
Chemical Structure
2D Structure
2D structure of (23R)-1alpha-hydroxy-25,27-didehydrovitamin D3 26,23-lactone
CAS: 173388-21-1
CID: 9547693
Formula: C27H38O4
MW: 426.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.6
XLogP34.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass426.27700969
Monoisotopic Mass426.27700969
Topological Polar Surface Area66.8 Ų
Heavy Atom Count31
Formal Charge0
Complexity821
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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