Structure Database (LMSD)
Common Name
zymosterol intermediate 1b
Systematic Name
(20R)-3β-hydroxy-5α-cholesta-8,24-diene-4-carbaldehyde
Synonyms
LM ID
LMST01010171
Formula
Exact Mass
Calculate m/z
412.33413
Sum Composition
Status
Active
3D model of zymosterol intermediate 1b
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)
ZLQSSFNCEUGGJF-BZBPNLPVSA-N
InChi (Click to copy)
InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,17,19,21-24,26,30H,6,8-16H2,1-5H3/t19-,21?,22-,23+,24+,26+,27-,28+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)C(C=O)[C@]2([H])CCC3=C([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CC/C=C(/C)\C)CC[C@]13[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
453.18
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
7.16
Molar Refractivity
124.55
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Created at
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Updated at
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