Lanatoside C

C49H76O20CAS 17575-22-3985.13 g/mol

Open in Covalent MOL file
OOOOHOOHOHOOOOHOOOOOHOHOHOOH
AcetalAlcoholAlkeneEsterEtherLactone

Properties

Molecular formula
C49H76O20
Molar mass
985.13 g/mol
Exact mass
984.4930 Da
logP
0.61Crippen estimate
Polar surface area
288.3 Ų
H-bond donors / acceptors
8 / 20
Rotatable bonds
11
Stereocentres
S, S, S, S, S, S, S, R, S, S, R, R, S, R, S, R, S, R, R, R, R, S, R, S, S, Rin SMILES atom order

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS 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
InChIKey
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

19 names · show all
  • Allocor
  • Celanide
  • Lanatigen C
  • Digilanogen C
  • NSC 119991
  • NSC 7533
  • Digilanid C
  • Ceglunat
  • Celanid
  • 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)-
  • (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
  • Cedilanid
  • Digilanide C
  • Isolanid
  • Isolanide
  • Ceglunate
  • Celadigal
  • Lanimerck
  • Cetosanol

Work with Lanatoside C

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Deslanoside17598-65-191 % similar Digitoxin71-63-660 % similar Oleandrin465-16-754 % similar Periplocin13137-64-954 % similar Digoxigenin1672-46-453 % similar Digitoxigenin143-62-439 % similar Tenacissimoside A191729-43-838 % similar (3Beta,5alpha,11alpha,12beta,14beta,17alpha)-12-(acetyloxy)-3-[[2,6-dideoxy-4-O-(6-deoxy-3-O-methyl-beta-D-allopyranosyl)-3-O-methyl-beta-D-arabinohexopyranosyl]oxy]-8,14-epoxy-11-(2-methyl-1-oxobutoxy)pregnan-20-one191729-45-037 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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