5-[(1S)-1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-decahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

• ChemBase ID: 305302
• Molecular Formular: C28H42O7
• Molecular Mass: 490.62888
• Monoisotopic Mass: 490.29305368
• SMILES: [C@H]1([C@@H](c2c(c(c(c(c2O)C=O)O)C=O)O)CC(C)C)[C@]2([C@H]([C@@](CC1)(O)C)C[C@@H](CC2)C(C)(C)O)C
• Canonical SMILES: O=Cc1c(O)c([C@H]([C@@H]2CC[C@@]([C@H]3[C@@]2(C)CC[C@H](C3)C(O)(C)C)(C)O)CC(C)C)c(c(c1O)C=O)O
• InChI: InChI=1S/C28H42O7/c1-15(2)11-17(22-24(32)18(13-29)23(31)19(14-30)25(22)33)20-8-10-28(6,35)21-12-16(26(3,4)34)7-9-27(20,21)5/h13-17,20-21,31-35H,7-12H2,1-6H3/t16-,17+,20+,21-,27+,28-/m1/s1
• InChIKey: PXQFFMATXFLUPK-CHKSIUCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S)-1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-decahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• IUPAC Traditional name: 5-[(1S)-1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• Synonyms: Macrocarpal J

Database IDs

• CAS Number: 179603-47-5

CALCULATED PROPERTIES

• Acid pKa: 6.688077
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 6.979845
• LogD (pH = 7.4): 6.1004314
• Log P: 7.0070424
• Molar Refractivity: 136.9206 cm^3
• Polarizability: 52.49938 Å^3
• Polar Surface Area: 135.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder