Structure Database (LMSD)
Systematic Name
3-O-(Rhaa1-4Rhaa1-4(Rhaa1-2)Glcb)-26-O-(Glcb)-3β,26-dihydroxy-20,22-seco-25(R)-furost-5-en-20,22-dione
Synonyms
- 26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-20,22-seco-25(R)-furost-5-en-20,22-dione-3-O-alpha-L-rhamnopyranosyl-(1-4)-alpha-L-rhamnopyranosyl-(1-4)-[alpha-L-rhamnopyranosyl-(1-2)]-beta-D-glucopyranoside
3D model of
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)
QSKFJIQOEAWAJW-DHOVLBHYSA-N
InChi (Click to copy)
InChI=1S/C57H92O27/c1-21(20-74-51-43(69)41(67)38(64)32(18-58)80-51)8-11-34(61)79-31-17-30-28-10-9-26-16-27(12-14-56(26,6)29(28)13-15-57(30,7)35(31)22(2)60)78-55-50(84-53-45(71)40(66)37(63)24(4)76-53)47(73)49(33(19-59)81-55)83-54-46(72)42(68)48(25(5)77-54)82-52-44(70)39(65)36(62)23(3)75-52/h9,21,23-25,27-33,35-55,58-59,62-73H,8,10-20H2,1-7H3/t21-,23+,24+,25+,27+,28-,29+,30+,31+,32-,33-,35+,36+,37+,38-,39-,40-,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,53+,54+,55-,56+,57+/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O[C@H]6[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)[C@H](C)O5)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(=O)C)[C@@H](OC(CC[C@@H](C)CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=O)C[C@@]21[H])[H]
References
Calculated Physicochemical Properties
Heavy Atoms
84
Rings
9
Aromatic Rings
0
Rotatable Bonds
19
Van der Waals Molecular Volume
1112.83
Topological Polar Surface Area
429.24
Hydrogen Bond Donors
14
Hydrogen Bond Acceptors
27
logP
5.24
Molar Refractivity
296.85
Admin
Created at
-
Updated at
13th Sep 2021