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Secalciferol

CAS No.:
55721-11-4
Catalog Number:
AG00DB7F
Molecular Formula:
C27H44O3
Molecular Weight:
416.6365
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
98%
1 week
United States
$890
- +
5mg
98%
1 week
United States
$3723
- +
Product Description
Catalog Number:
AG00DB7F
Chemical Name:
Secalciferol
CAS Number:
55721-11-4
Molecular Formula:
C27H44O3
Molecular Weight:
416.6365
MDL Number:
MFCD00941417
IUPAC Name:
(3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
InChI:
InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1
InChI Key:
FCKJYANJHNLEEP-XRWYNYHCSA-N
SMILES:
O[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(O)(C)C)O)C)C)/C1
EC Number:
254-749-5
UNII:
460029IUDA
Properties
Complexity:
688  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
6  
Defined Bond Stereocenter Count:
2  
Exact Mass:
416.329g/mol
Formal Charge:
0
Heavy Atom Count:
30  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
416.646g/mol
Monoisotopic Mass:
416.329g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5  
Literature
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Properties