chempirical

Fructoheptasaccharide

C42H72O36CAS 62512-20-31153.00 g/mol

Open in Covalent MOL file
OOOOHHOHOOOOHOHOHOOOHHOOHOOHOOHOHOOOHHOOHOOOHHOHOOHHOOHOHOH
AcetalAlcoholEther

Properties

Molecular formula
C42H72O36
Molar mass
1153.00 g/mol
Exact mass
1152.3803 Da
logP
-16.27Crippen estimate
Polar surface area
585.3 Ų
H-bond donors / acceptors
23 / 36
Rotatable bonds
25
Stereocentres
R, S, S, R, R, S, S, S, R, R, S, S, R, R, S, S, R, R, S, S, R, R, S, S, R, R, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
62512-20-3
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO[C@]6([C@H]([C@@H]([C@H](O6)CO)O)O)CO[C@]7([C@H]([C@@H]([C@H](O7)CO)O)O)CO)O)O)O)O
InChIKey
RUCFLBDDUFAPAQ-LYUODHIZSA-N
InChI
InChI=1S/C42H72O36/c43-1-14-21(51)28(58)29(59)36(71-14)78-42(35(65)27(57)20(7-49)77-42)13-70-41(34(64)26(56)19(6-48)76-41)12-69-40(33(63)25(55)18(5-47)75-40)11-68-39(32(62)24(54)17(4-46)74-39)10-67-38(31(61)23(53)16(3-45)73-38)9-66-37(8-50)30(60)22(52)15(2-44)72-37/h14-36,43-65H,1-13H2/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40-,41-,42+/m1/s1

Weigh it out

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

Work with Fructoheptasaccharide

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

Nystose13133-07-8100 % similar 1F-Fructofuranosylnystose59432-60-9100 % similar Kestose470-69-998 % similar Sucrose57-50-180 % similar Raffinose512-69-670 % similar Stachyose tetrahydrate10094-58-366 % similar D-Raffinose pentahydrate17629-30-066 % similar Epichlorohydrin-sucrose copolymer26873-85-863 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Maltoheptaose34620-78-5 Beta-cyclodextrin hydrate68168-23-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook