Structure Database (LMSD)
Common Name
5alpha-ergosta-7,22-diene-3beta,5-diol
Systematic Name
5α-ergosta-7,22-diene-3β,5-diol
Synonyms
- 5alpha-Ergosta-7,22-diene-3beta,5-diol
- 5alpha-ergosta-7,22-diene-3beta,5-diol
LM ID
LMST01031014
Formula
Exact Mass
Calculate m/z
414.34978
Sum Composition
Status
Active
3D model of 5alpha-ergosta-7,22-diene-3beta,5-diol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
KKCUYJKFHVZXJO-AWKCEKCTSA-N
InChi (Click to copy)
InChI=1S/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+/m0/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@]2(O)CC=C3[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@]13[H]
References
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
455.82
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
7.10
Molar Refractivity
125.99
Admin
Created at
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Updated at
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