chempirical

Neoagarooctaose

C48H74O37CAS 25023-94-31243.08 g/mol

Open in Covalent MOL file
OOOOHOOOOOOOHOOOOOOHOOOOOOHOHOHHOOHOHHOOHOHHOOHOHHOHOHO
AcetalAlcoholEther

Properties

Molecular formula
C48H74O37
Molar mass
1243.08 g/mol
Exact mass
1242.3909 Da
logP
-14.27Crippen estimate
Polar surface area
539.5 Ų
H-bond donors / acceptors
18 / 37
Rotatable bonds
18
Stereocentres
S, R, R, S, S, S, S, R, S, R, R, S, S, S, S, S, S, R, S, R, R, S, S, S, S, S, S, R, S, R, R, S, S, S, S, S, S, R, R, 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
25023-94-3
SMILES
C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@@H]5CO[C@H]4[C@@H]([C@@H](O5)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@@H]8CO[C@H]7[C@@H]([C@@H](O8)O[C@H]9[C@H]([C@H](O[C@H]([C@@H]9O)O[C@@H]1[C@@H]2CO[C@H]1[C@@H]([C@@H](O2)O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O)CO)O)O)CO)O)O)CO)O)O)CO)O)O)O
InChIKey
JRTINZGCDQSXMS-ORIZPBECSA-N
InChI
InChI=1S/C48H74O37/c49-1-9-17(53)34(22(58)41(66)71-9)82-46-27(63)38-30(14(76-46)6-68-38)79-44-25(61)36(19(55)11(3-51)73-44)84-48-29(65)40-32(16(78-48)8-70-40)81-45-26(62)37(20(56)12(4-52)74-45)85-47-28(64)39-31(15(77-47)7-69-39)80-43-24(60)35(18(54)10(2-50)72-43)83-42-23(59)33-21(57)13(75-42)5-67-33/h9-66H,1-8H2/t9-,10-,11-,12-,13+,14+,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+,43+,44+,45+,46+,47+,48+/m1/s1

Weigh it out

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

Work with Neoagarooctaose

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

Neoagarotetraose16033-31-1100 % similar Laminarin9008-22-469 % similar Glycogen9005-79-260 % similar Agar9002-18-058 % similar α-D-Lactose14641-93-153 % similar β-Lactose5965-66-253 % similar Dextrin9004-53-953 % similar Amylodextrin9005-84-953 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook