Structure Database (LMSD)
Common Name
Turkesterone-2-O-Cinnamate
Systematic Name
2-O-Cinnamoyloxy-2β,3β,11α,14α,20,22R,25-heptahydroxy-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010597
Formula
Exact Mass
Calculate m/z
626.345485
Sum Composition
Status
Active
3D model of Turkesterone-2-O-Cinnamate
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)
QZGAWXSFLXUDMD-ZVJLAVJRSA-N
InChi (Click to copy)
InChI=1S/C36H50O9/c1-32(2,42)15-14-29(40)35(5,43)28-13-16-36(44)23-18-24(37)22-17-25(38)27(45-30(41)12-11-21-9-7-6-8-10-21)20-33(22,3)31(23)26(39)19-34(28,36)4/h6-12,18,22,25-29,31,38-40,42-44H,13-17,19-20H2,1-5H3/b12-11+/t22-,25+,26+,27-,28-,29+,31+,33-,34+,35+,36+/m0/s1
SMILES (Click to copy)
C1[C@H](OC(=O)/C=C/C2=CC=CC=C2)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@]([C@H](O)C[C@]4([C@@]3(O)CC[C@]4([H])[C@](O)(C)[C@H](O)CCC(O)(C)C)C)([H])[C@]21C
References
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
5
Aromatic Rings
1
Rotatable Bonds
9
Van der Waals Molecular Volume
619.29
Topological Polar Surface Area
164.75
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
9
logP
5.09
Molar Refractivity
170.92
Admin
Created at
6th Oct 2023
Updated at
6th Oct 2023