chempirical

Neomogroside

C66H112O34CAS 89590-98-71449.59 g/mol

Open in Covalent MOL file
OOOOOHHOHOOHHOOHOOHOOHOHOHOHOOOOOHOHOHHOOHHOOOHOHOHOOHOH
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C66H112O34
Molar mass
1449.59 g/mol
Exact mass
1448.7035 Da
logP
-7.58Crippen estimate
Polar surface area
555.8 Ų
H-bond donors / acceptors
22 / 34
Rotatable bonds
23
Stereocentres
R, R, S, R, R, R, S, S, R, S, S, R, S, R, S, S, R, R, S, S, R, S, R, R, R, R, S, S, R, S, S, R, S, R, S, S, R, R, R, Rin SMILES atom order

Identifiers

CAS number
89590-98-7
SMILES
C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey
LTDANPHZAHSOBN-ISABJOOBSA-N
InChI
InChI=1S/C66H112O34/c1-24(9-13-37(63(4,5)88)98-61-55(100-59-53(87)47(81)41(75)31(21-70)94-59)49(83)43(77)33(96-61)23-90-57-51(85)45(79)39(73)29(19-68)92-57)25-15-16-64(6)34-12-10-26-27(66(34,8)35(71)17-65(25,64)7)11-14-36(62(26,2)3)97-60-54(99-58-52(86)46(80)40(74)30(20-69)93-58)48(82)42(76)32(95-60)22-89-56-50(84)44(78)38(72)28(18-67)91-56/h10,24-25,27-61,67-88H,9,11-23H2,1-8H3/t24-,25-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,64+,65-,66+/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • β-D-Glucopyranoside, (3β,9β,10α,11α,24R)-11,25-dihydroxy-9-methyl-19-norlanost-5-ene-3,24-diyl bis[O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→6)]-
  • (3β,9β,10α,11α,24R)-11,25-Dihydroxy-9-methyl-19-norlanost-5-ene-3,24-diyl bis[O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→6)]-β-D-glucopyranoside
  • Mogroside VI

Work with Neomogroside

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

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

Elsewhere

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