3-{2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one

• ChemBase ID: 305702
• Molecular Formular: C26H40O8
• Molecular Mass: 480.591
• Monoisotopic Mass: 480.27231824
• SMILES: C1C[C@]([C@@H]2[C@@](C1)([C@@H](C(=C)CC2)CCC1=CCOC1=O)C)(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C
• Canonical SMILES: OC[C@H]1O[C@@H](OC[C@]2(C)CCC[C@@]3([C@@H]2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O
• 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
• InChIKey: YGCYRQKJYWQXHG-RDNQFMDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 3-{2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-hexahydro-1H-naphthalen-1-yl]ethyl}-5H-furan-2-one
• Synonyms: Neoandrographolide

Database IDs

• CAS Number: 27215-14-1

CALCULATED PROPERTIES

• Acid pKa: 12.210246
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 2.1972005
• LogD (pH = 7.4): 2.197194
• Log P: 2.1972008
• Molar Refractivity: 124.4668 cm^3
• Polarizability: 49.914486 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0