Structure Database (LMSD)
Common Name
Dioscoreside C
Systematic Name
3-O-(Rhaa1-4(Rhaa1-2)Glcb)-26-O-(Glcb)-23S-methoxy-(25R)-furosta-5,20(22)-dien-3β,26-diol
Synonyms
- 26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-23S-methoxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamnopyranosyl(1-2)-[alpha-L-rhamnopyranosyl(1-4)]-beta-D-glucopyranoside
3D model of Dioscoreside C
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)
GOKDEZKNKCIMJT-PCWGPMBDSA-N
InChi (Click to copy)
InChI=1S/C52H84O22/c1-20(19-66-47-40(61)39(60)36(57)31(17-53)71-47)14-30(65-7)44-21(2)33-29(70-44)16-28-26-9-8-24-15-25(10-12-51(24,5)27(26)11-13-52(28,33)6)69-50-46(74-49-42(63)38(59)35(56)23(4)68-49)43(64)45(32(18-54)72-50)73-48-41(62)37(58)34(55)22(3)67-48/h8,20,22-23,25-43,45-50,53-64H,9-19H2,1-7H3/t20-,22+,23+,25+,26-,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,45-,46-,47-,48+,49+,50-,51+,52+/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](C)O5)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]3C(=C([C@@H](OC)C[C@@H](C)CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)O[C@H]3C[C@@]21[H])C)[H]
References
Calculated Physicochemical Properties
Heavy Atoms
74
Rings
9
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
985.02
Topological Polar Surface Area
345.41
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
22
logP
6.04
Molar Refractivity
266.78
Admin
Created at
-
Updated at
13th Sep 2021