Structure Database (LMSD)
Common Name
Pseudoprotogracillin
Systematic Name
3-O-(Glcb1-3(Rhaa1-2)Glcb)-26-O-(Glcb)-(25R)-furosta-5,20(22)-dien-3β,26-diol
Synonyms
- 26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamnopyranosyl(1-2)-[beta-D-glucopyranosyl(1-3)]-beta-D-glucopyranoside
3D model of Pseudoprotogracillin
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)
JNZLXJWNXMGDGS-CRPAHPMISA-N
InChi (Click to copy)
InChI=1S/C51H82O22/c1-20(19-65-46-41(62)39(60)35(56)30(16-52)69-46)6-9-28-21(2)33-29(68-28)15-27-25-8-7-23-14-24(10-12-50(23,4)26(25)11-13-51(27,33)5)67-49-45(73-47-42(63)38(59)34(55)22(3)66-47)44(37(58)32(18-54)71-49)72-48-43(64)40(61)36(57)31(17-53)70-48/h7,20,22,24-27,29-49,52-64H,6,8-19H2,1-5H3/t20-,22+,24+,25-,26+,27+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,47+,48+,49-,50+,51+/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]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@H](O)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]3C(=C(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]
References
Calculated Physicochemical Properties
Heavy Atoms
73
Rings
9
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
967.72
Topological Polar Surface Area
356.41
Hydrogen Bond Donors
13
Hydrogen Bond Acceptors
22
logP
5.38
Molar Refractivity
261.99
Admin
Created at
-
Updated at
13th Sep 2021