chempirical

Neoandrographolide

C26H40O8CAS 27215-14-1480.60 g/mol

Open in Covalent MOL file
OOOHHOHOOHOO
AcetalAlcoholAlkeneEsterEtherLactone

Properties

Molecular formula
C26H40O8
Molar mass
480.60 g/mol
Exact mass
480.2723 Da
Melting point
174–174.5 °C
logP
1.85Crippen estimate
Polar surface area
125.7 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
7
Stereocentres
S, R, R, R, S, S, R, S, Rin SMILES atom order

Identifiers

CAS number
27215-14-1
SMILES
C=C1CC[C@@H]2[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O
InChIKey
YGCYRQKJYWQXHG-RDNQFMDVSA-N
InChI
InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • 2(5H)-Furanone, 3-[2-[(1R,4aS,5R,8aS)-5-[(β-D-glucopyranosyloxy)methyl]decahydro-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-
  • 5β,9βH,10α-Labda-8(20),13-dien-16-oic acid, 18-(glucosyloxy)-15-hydroxy-, γ-lactone
  • 2(5H)-Furanone, 3-[2-[5-[(β-D-glucopyranosyloxy)methyl]decahydro-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-, [1R-(1α,4aβ,5α,8aα)]-
  • 3-[2-[(1R,4aS,5R,8aS)-5-[(β-D-Glucopyranosyloxy)methyl]decahydro-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-2(5H)-furanone
  • Neoandrographiside

Work with Neoandrographolide

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

Deoxyandrographolide4176-97-054 % similar Rubusoside64849-39-437 % similar Gentiopicroside20831-76-937 % similar Andrographolide5508-58-736 % similar Steviolbioside41093-60-136 % similar Stevioside57817-89-735 % similar Rebaudioside B58543-17-235 % similar Rebaudioside M1220616-44-335 % similar

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

Elsewhere

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