Structure Database (LMSD)
Systematic Name
3β-acetoxy-cholest-5-en-7-one
Synonyms
LM ID
LMST01010385
Formula
Exact Mass
Calculate m/z
442.344695
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
String Representations
InChiKey (Click to copy)
PMBSWZWCNKVWLV-OLVLZXMISA-N
InChi (Click to copy)
InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(32-20(4)30)16-21(28)17-26(27)31/h17-19,22-25,27H,7-16H2,1-6H3/t19-,22+,23-,24+,25+,27+,28+,29-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4([H])[C@]3([H])C(=O)C=C2C[C@@H](OC(=O)C)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
479.27
Topological Polar Surface Area
43.37
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
3
logP
7.42
Molar Refractivity
129.50
Admin
Created at
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Updated at
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