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Molecule

Lanatoside C

CAS: 17575-22-3 · C49H76O20

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number
17575-22-3
Molecular Formula
C49H76O20
Molecular Mass
985.13 g/mol

Identifiers

CAS Registry Number

17575-22-3

SMILES

CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Key

JAYAGJDXJIDEKI-PTGWOZRBSA-N

InChI

InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1

Names and Synonyms

  • Lanatoside C Synonym
  • Allocor Synonym
  • Celanide Synonym
  • Lanatigen C Synonym
  • Digilanogen C Synonym
  • NSC 119991 Synonym
  • NSC 7533 Synonym
  • Digilanid C Synonym
  • Ceglunat Synonym
  • Celanid Synonym
  • Card-20(22)-enolide, 3-[(O-β-D-glucopyranosyl-(1→4)-O-3-O-acetyl-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 Synonym
  • (3β,5β,12β)-3-[(O-β-D-Glucopyranosyl-(1→4)-O-3-O-acetyl-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
  • Cedilanid Synonym
  • Digilanide C Synonym
  • Isolanid Synonym
  • Isolanide Synonym
  • Ceglunate Synonym
  • Celadigal Synonym
  • Lanimerck Synonym
  • Cetosanol Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 985.13 g/mol CAS Common Chemistry
985.1270000000004 g/mol RDKit
985.127 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(OC(=O)C)C8)C(O)C7)C(O)C6)CCC5(C)C4CC(O)C23C CAS Common Chemistry
InChI InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1 CAS Common Chemistry
InChI Key InChIKey=JAYAGJDXJIDEKI-PTGWOZRBSA-N CAS Common Chemistry
Name Lanatoside C CAS Common Chemistry
Heavy Atom Count 69 RDKit
Hydrogen Bond Acceptors 20 RDKit
Hydrogen Bond Donors 8 RDKit
Rotatable Bonds 11 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 288.28 Ų RDKit
LogP 0.6131000000000075 RDKit
0.6131 RDKit
Molar Refractivity 234.79139999999927 cm³/mol RDKit
Ring Count 9 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.9184 RDKit
0.92 chempirical lib
Exact Mass 984.4929948320002 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 = 985.13 g/mol. Edit any field — others recompute live.

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