Structure Database (LMSD)
Common Name
Cholesta-5,7-diene-1,3-diol
Systematic Name
cholesta-5,7-diene-1α,3β-diol
Synonyms
LM ID
LMST01010122
Formula
Exact Mass
Calculate m/z
400.33413
Sum Composition
Status
Active
3D model of Cholesta-5,7-diene-1,3-diol
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)
PJEIBQWLLDBCCO-FDUUVPPLSA-N
InChi (Click to copy)
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)16-25(29)27(19,5)24(21)13-14-26(22,23)4/h9-10,17-18,20,22-25,28-29H,6-8,11-16H2,1-5H3/t18-,20-,22-,23+,24+,25+,26-,27+/m1/s1
SMILES (Click to copy)
C1[C@H](O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@]([C@]([H])(C)CCCC(C)C)([H])CC[C@@]4([H])C3=CC=C2C[C@H]1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
438.52
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
6.85
Molar Refractivity
121.44
Admin
Created at
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Updated at
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