Structure Database (LMSD)
Common Name
Pterosterone
Systematic Name
2β,3β,14α,20R,22R,24S-hexahydroxy-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010556
Formula
Exact Mass
Calculate m/z
480.308705
Sum Composition
Status
Active
3D model of Pterosterone
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
References
String Representations
InChiKey (Click to copy)
UMMBJCYNGLCGEF-OAUIFJKNSA-N
InChi (Click to copy)
InChI=1S/C27H44O7/c1-14(2)18(28)12-23(32)26(5,33)22-7-9-27(34)16-10-19(29)17-11-20(30)21(31)13-24(17,3)15(16)6-8-25(22,27)4/h10,14-15,17-18,20-23,28,30-34H,6-9,11-13H2,1-5H3/t15-,17-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@]([H])(C(=O)C=C3[C@]2([H])CC[C@@]2(C)[C@@]3(O)CC[C@]2([H])[C@@](O)([C@H](O)C[C@H](O)C(C)C)C)C[C@@H](O)[C@H]1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
4
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
482.47
Topological Polar Surface Area
138.45
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
7
logP
3.43
Molar Refractivity
129.60
Admin
Created at
15th May 2023
Updated at
4th Oct 2023