Structure Database (LMSD)
Common Name
Vitamin D6
Systematic Name
(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-poriferastatetraen-3-ol
Synonyms
- (5Z,7E,22E)-(3S,24R)-24-ethyl-9,10-seco-5,7,10(19),22-cholestatetraen-3-ol
3D model of Vitamin D6
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
SGDMQAPHDOAHCO-HAGFTUHFSA-N
InChi (Click to copy)
InChI=1S/C29H46O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h10,12-14,20,22-23,26-28,30H,4,7-9,11,15-19H2,1-3,5-6H3/b12-10+,24-13+,25-14-/t22-,23+,26+,27-,28+,29-/m1/s1
SMILES (Click to copy)
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)/C=C/[C@H](CC)C(C)C)/C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
3
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
471.41
Topological Polar Surface Area
20.23
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
1
logP
8.32
Molar Refractivity
130.77
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Created at
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Updated at
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