Structure Database (LMSD)
Systematic Name
9,11α-epoxy-6α-acetoxy-cholest-7-en-3β,5α,19-triol
Synonyms
LM ID
LMST01010293
Formula
Exact Mass
Calculate m/z
490.32944
Sum Composition
Status
Active
3D model of
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
References
Reference
Marine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497
String Representations
InChiKey (Click to copy)
HDUDIWVTPSZRBL-HRNUATCOSA-N
InChi (Click to copy)
InChI=1S/C29H46O6/c1-17(2)7-6-8-18(3)21-9-10-22-23-13-24(34-19(4)31)28(33)14-20(32)11-12-27(28,16-30)29(23)25(35-29)15-26(21,22)5/h13,17-18,20-22,24-25,30,32-33H,6-12,14-16H2,1-5H3/t18-,20+,21-,22+,24+,25-,26-,27-,28+,29+/m1/s1
SMILES (Click to copy)
C12=C[C@H](OC(C)=O)[C@@]3(O)C[C@@H](O)CC[C@]3(CO)[C@@]31O[C@@H]3C[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
5
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
495.92
Topological Polar Surface Area
99.52
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
5.87
Molar Refractivity
135.41
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Created at
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Updated at
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