Structure Database (LMSD)
Common Name
Trillfurostanoside H
Systematic Name
26-O-β-D-glucopyranosyl-(25R)-furostan-3β,5α,6β,17α,22α,26-hexahydroxy-3-O-α-l-rhamnopyranosyl-(1-2)-β-D-glucopyranoside
Synonyms
- 3-O-Rhaa1-2)Glcb-(25R)-furosta-3beta,5alpha,6beta,17alpha,22alpha,26-hexol
3D model of Trillfurostanoside H
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)
NRPGOTCJRZRTFV-YRDIWXACSA-N
InChi (Click to copy)
InChI=1S/C45H76O21/c1-18(17-60-38-35(55)33(53)30(50)25(15-46)63-38)6-11-44(58)20(3)45(59)28(66-44)13-24-22-12-27(48)43(57)14-21(7-9-41(43,4)23(22)8-10-42(24,45)5)62-40-37(34(54)31(51)26(16-47)64-40)65-39-36(56)32(52)29(49)19(2)61-39/h18-40,46-59H,6-17H2,1-5H3/t18-,19+,20-,21+,22-,23+,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38-,39+,40-,41-,42+,43+,44-,45-/m1/s1
SMILES (Click to copy)
[C@]12(C[C@@H](O)[C@@]3(O)C[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](CO)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]3(O)[C@@H]([C@@](O)(CC[C@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C)O[C@H]3C[C@@]21[H])C)[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
66
Rings
8
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
872.77
Topological Polar Surface Area
356.11
Hydrogen Bond Donors
14
Hydrogen Bond Acceptors
21
logP
3.32
Molar Refractivity
234.10
Admin
Created at
7th Sep 2020
Updated at
7th Sep 2020