Neoandrographolide

C26H40O8CAS 27215-14-1480.60 g/mol

Open in Covalent MOL file
OOHOHOHOOHOO
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

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
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 14-Deoxy-11,12-dehydroandrographolide42895-58-936 % similar Darutoside59219-65-736 % similar Andrographolide5508-58-736 % similar Steviolbioside41093-60-136 % similar Stevioside57817-89-735 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook