Structure Database (LMSD)
Common Name
7-Dehydrocholesterol-3-sulfate ester
Systematic Name
cholesta-5,7-dien-3β-ol 3-sulfate
Synonyms
3D model of 7-Dehydrocholesterol-3-sulfate ester
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
NKPUIOFQRISSOL-DDPQNLDTSA-N
InChi (Click to copy)
InChI=1S/C27H44O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25H,6-8,11-17H2,1-5H3,(H,28,29,30)/t19-,21+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C12=CC=C3C[C@@H](OS(O)(=O)=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]21[H]
References
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
474.61
Topological Polar Surface Area
63.60
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
8.67
Molar Refractivity
129.86
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Created at
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Updated at
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