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Molecule

Deslanoside

CAS: 17598-65-1 · C47H74O19

2D Structure

3D Structure

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Basic Information

CAS Registry Number
17598-65-1
Molecular Formula
C47H74O19
Molecular Mass
943.09 g/mol

Identifiers

CAS Registry Number

17598-65-1

SMILES

C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1

InChI Key

OBATZBGFDSVCJD-LALPQLPRSA-N

InChI

InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1

Names and Synonyms

  • Deslanoside Synonym
  • Card-20(22)-enolide, 3-[(O-β-D-glucopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-, (3β,5β,12β)- Synonym
  • Lanatoside C, deacetyl- Synonym
  • (3β,5β,12β)-3-[(O-β-D-Glucopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxycard-20(22)-enolide Synonym
  • Deacetyllanatoside C Synonym
  • Deslanoside Synonym
  • Cedilanid D Synonym
  • Desacetyllanatoside C Synonym
  • Deslanatoside C Synonym
  • Deslanoside C Synonym
  • De-O-acetyllanatoside C Synonym
  • Deacetylanatoside C Synonym
  • Purpurea glycoside C Synonym
  • Desace Synonym
  • Desaci Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 943.09 g/mol CAS Common Chemistry
943.0900000000007 g/mol RDKit
Canonical SMILES O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CC(O)C23C CAS Common Chemistry
InChI InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1 CAS Common Chemistry
InChI Key InChIKey=OBATZBGFDSVCJD-LALPQLPRSA-N CAS Common Chemistry
Name Deslanoside CAS Common Chemistry
Heavy Atom Count 66 RDKit
Hydrogen Bond Acceptors 19 RDKit
Hydrogen Bond Donors 9 RDKit
Rotatable Bonds 10 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 282.21 Ų RDKit
LogP 0.04230000000000822 RDKit
0.0423 RDKit
Molar Refractivity 225.24419999999927 cm³/mol RDKit
Ring Count 9 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.9362 RDKit
0.94 chempirical lib
Exact Mass 942.4824301480002 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 943.09 g/mol. Edit any field — others recompute live.

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