Structure Database (LMSD)
Systematic Name
7α-Hydroxy-3-oxocholest-4,24(E)-dien-26-oyl-CoA
Synonyms
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
KFKKPWDBCOCTSD-APUQYHMQSA-N
InChi (Click to copy)
InChI=1S/C48H74N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,20,24-26,30-34,36,38-40,44,57,59-60H,7-8,10-19,21-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/b27-9+/t26-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)CC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC/C=C(\C)/C(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]3[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O3)N3C=NC4C(N)=NC=NC3=4)=O)=O)CC[C@@]21[H])[H]
References
Calculated Physicochemical Properties
Heavy Atoms
78
Rings
7
Aromatic Rings
2
Rotatable Bonds
25
Van der Waals Molecular Volume
1026.25
Topological Polar Surface Area
403.00
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
26
logP
7.68
Molar Refractivity
285.30
Reactions
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Admin
Created at
2nd Feb 2021
Updated at
2nd Feb 2021