Vandateroside Ii

C37H44O18 — CID 53355890

IUPACbis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioate
SMILESC1=CC(=CC=C1C[C@@](CC(=O)OCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C(=O)OCC4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChIInChI=1S/C37H44O18/c38-15-25-28(42)30(44)32(46)34(54-25)52-23-9-3-20(4-10-23)17-50-27(41)14-37(49,13-19-1-7-22(40)8-2-19)36(48)51-18-21-5-11-24(12-6-21)53-35-33(47)31(45)29(43)26(16-39)55-35/h1-12,25-26,28-35,38-40,42-47,49H,13-18H2/t25-,26-,28-,29-,30+,31+,32-,33-,34-,35-,37-/m1/s1
InChIKeyDGKISHSPYWCSLM-VODBULHWSA-N
MW776.70 g/mol
LogP-0.60
Rot. Bonds17

About Vandateroside Ii

Vandateroside Ii (PubChem CID 53355890) has the molecular formula C37H44O18 and a molecular weight of 776.70 g/mol. Its IUPAC name is bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioate.

Molecular Properties

Compound NameVandateroside Ii
PubChem CID53355890
Molecular FormulaC37H44O18
Molecular Weight776.70 g/mol
Exact Mass776.25
IUPAC Namebis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioate
SMILESC1=CC(=CC=C1C[C@@](CC(=O)OCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C(=O)OCC4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChIInChI=1S/C37H44O18/c38-15-25-28(42)30(44)32(46)34(54-25)52-23-9-3-20(4-10-23)17-50-27(41)14-37(49,13-19-1-7-22(40)8-2-19)36(48)51-18-21-5-11-24(12-6-21)53-35-33(47)31(45)29(43)26(16-39)55-35/h1-12,25-26,28-35,38-40,42-47,49H,13-18H2/t25-,26-,28-,29-,30+,31+,32-,33-,34-,35-,37-/m1/s1
InChIKeyDGKISHSPYWCSLM-VODBULHWSA-N
XLogP-0.60
TPSA292.00 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms55
Complexity1190

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.70
LogP ≤ 5-0.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of Vandateroside Ii?
The IUPAC name of Vandateroside Ii (CID 53355890) is bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioate.
What is the SMILES notation for Vandateroside Ii?
The canonical SMILES for Vandateroside Ii is C1=CC(=CC=C1C[C@@](CC(=O)OCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C(=O)OCC4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O.
What is the InChIKey of Vandateroside Ii?
The InChIKey is DGKISHSPYWCSLM-VODBULHWSA-N. The full InChI is InChI=1S/C37H44O18/c38-15-25-28(42)30(44)32(46)34(54-25)52-23-9-3-20(4-10-23)17-50-27(41)14-37(49,13-19-1-7-22(40)8-2-19)36(48)51-18-21-5-11-24(12-6-21)53-35-33(47)31(45)29(43)26(16-39)55-35/h1-12,25-26,28-35,38-40,42-47,49H,13-18H2/t25-,26-,28-,29-,30+,31+,32-,33-,34-,35-,37-/m1/s1.
What are the key properties of Vandateroside Ii?
Vandateroside Ii has a molecular weight of 776.70 g/mol, XLogP of -0.60, 17 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for Vandateroside Ii is sourced from PubChem (CID 53355890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).