Structure Database (LMSD)
Common Name
Brainesteroside E
Systematic Name
3-O-(β-D-glucopyranosyl)-2β,3β,14α,20R,22R-pentahydroxy-5α-cholest-7-ene-6-one
Synonyms
- 5-epi-ponasteroside A
LM ID
LMST01010436
Formula
Exact Mass
Calculate m/z
626.366615
Sum Composition
Status
Active
3D model of Brainesteroside E
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)
CNAKQRUFJWYXIC-RZRISBNSSA-N
InChi (Click to copy)
InChI=1S/C33H54O11/c1-16(2)6-7-25(37)32(5,41)24-9-11-33(42)18-12-20(35)19-13-22(43-29-28(40)27(39)26(38)23(15-34)44-29)21(36)14-30(19,3)17(18)8-10-31(24,33)4/h12,16-17,19,21-29,34,36-42H,6-11,13-15H2,1-5H3/t17-,19+,21-,22+,23+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C[C@]2([H])C(=O)C=C3[C@@](CC[C@]4([C@@]3(O)CC[C@]4([H])[C@](O)(C)[C@H](O)CCC(C)C)C)([H])[C@]21C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
5
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
609.07
Topological Polar Surface Area
199.44
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
11
logP
3.71
Molar Refractivity
163.39
Admin
Created at
30th Nov 2020
Updated at
30th Nov 2020