5-[(1S)-1-[(1R,2R)-2-[(1R,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

• ChemBase ID: 305206
• Molecular Formular: C28H38O7
• Molecular Mass: 486.59712
• Monoisotopic Mass: 486.26175356
• SMILES: c1(c(c(c(c(c1C=O)O)[C@H]([C@@]1([C@@H]([C@H]2[C@@H](CCC(=O)C)C2(C)C)C(=O)CC1)C)CC(C)C)O)C=O)O
• Canonical SMILES: O=Cc1c(O)c(c(c(c1O)C=O)O)[C@H]([C@@]1(C)CCC(=O)[C@@H]1[C@H]1[C@H](C1(C)C)CCC(=O)C)CC(C)C
• InChI: InChI=1S/C28H38O7/c1-14(2)11-19(21-25(34)16(12-29)24(33)17(13-30)26(21)35)28(6)10-9-20(32)23(28)22-18(27(22,4)5)8-7-15(3)31/h12-14,18-19,22-23,33-35H,7-11H2,1-6H3/t18-,19-,22-,23-,28-/m1/s1
• InChIKey: KGPNGYABEKLGJP-XTZMCNFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S)-1-[(1R,2R)-2-[(1R,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• IUPAC Traditional name: 5-[(1S)-1-[(1R,2R)-2-[(1R,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• Synonyms: Macrocarpal N

Database IDs

• CAS Number: 221899-21-4

CALCULATED PROPERTIES

• Acid pKa: 6.0457864
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 7.2605815
• LogD (pH = 7.4): 5.685791
• Log P: 7.370003
• Molar Refractivity: 134.6887 cm^3
• Polarizability: 51.485664 Å^3
• Polar Surface Area: 128.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder