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TEI-9647

CAT: 0926-YGA38820-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-YGA38820-01Size:1 mg
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CAS Number
173388-20-0
MDL Number
MFCD12912577
Smiles
C1CN (C (=O) C1Br) C2=NC=CC=N2
Molecular Formula
C27H38O4
Molecular Weight
426.6 g/mol
Controlled
No

Chemical Information

Tei 9647

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

CAS Number173388-20-0
PubChem CID9547692
IUPAC Name(5S)-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-CZADFQNYSA-N
Chemical Structure
2D Structure
2D structure of Tei 9647
CAS: 173388-20-0
CID: 9547692
Formula: C27H38O4
MW: 426.6
Interactive 3D Structure
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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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