Structure Database (LMSD)
Common Name
zymosterol intermediate 1a
Systematic Name
4-(hydroxymethyl)-5α-cholesta-8,24-dien-3β-ol
Synonyms
LM ID
LMST01010169
Formula
Exact Mass
Calculate m/z
414.34978
Sum Composition
Status
Active
3D model of zymosterol intermediate 1a
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)
ORZKEIGPXNMCHC-BZBPNLPVSA-N
InChi (Click to copy)
InChI=1S/C28H46O2/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/h7,19,21-24,26,29-30H,6,8-17H2,1-5H3/t19-,21?,22-,23+,24+,26+,27-,28+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)C(CO)[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
455.82
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
7.24
Molar Refractivity
126.06
Admin
Created at
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Updated at
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