(2R)-N-[(2S)-1-[(1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide

• ChemBase ID: 306379
• Molecular Formular: C36H42N2O9
• Molecular Mass: 646.72668
• Monoisotopic Mass: 646.28903093
• SMILES: c1c(cc2c(c1OC)[C@]1([C@@H]([C@](O2)(c2ccc(cc2)OC)[C@@H]([C@H]1C(=O)N1[C@@H](CCC1)NC(=O)[C@](CC)(C)O)c1ccccc1)O)O)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)O[C@@]1([C@H]([C@@]2(O)[C@@H]([C@H]1c1ccccc1)C(=O)N1CCC[C@H]1NC(=O)[C@@](CC)(O)C)O)c1ccc(cc1)OC
• InChI: InChI=1S/C36H42N2O9/c1-6-34(2,42)33(41)37-27-13-10-18-38(27)31(39)30-28(21-11-8-7-9-12-21)36(22-14-16-23(44-3)17-15-22)32(40)35(30,43)29-25(46-5)19-24(45-4)20-26(29)47-36/h7-9,11-12,14-17,19-20,27-28,30,32,40,42-43H,6,10,13,18H2,1-5H3,(H,37,41)/t27-,28+,30-,32-,34+,35-,36-/m0/s1
• InChIKey: AISWAKZPXBFYDF-JUHBSAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-[(2S)-1-[(1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide
• IUPAC Traditional name: (2R)-N-[(2S)-1-[(1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide
• Synonyms: Aglaxiflorin D

Database IDs

• CAS Number: 269739-78-8

CALCULATED PROPERTIES

• Acid pKa: 11.721756
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 2.6201727
• LogD (pH = 7.4): 2.6201534
• Log P: 2.620173
• Molar Refractivity: 171.4775 cm^3
• Polarizability: 67.49207 Å^3
• Polar Surface Area: 147.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder