(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-(acetyloxy)-2-(4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2-(pyridine-3-carbonyloxy)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl pyridine-3-carboxylate

• ChemBase ID: 304685
• Molecular Formular: C34H38N2O10
• Molecular Mass: 634.67292
• Monoisotopic Mass: 634.25264543
• SMILES: C1C=C([C@]2([C@H](C1)[C@]([C@]([C@H]([C@@H]2OC(=O)c1cccnc1)OC(=O)c1cccnc1)(O)C)([C@@H](OC(=O)C)CC1=C(C(=O)OC1)O)C)C)C
• Canonical SMILES: CC(=O)O[C@H]([C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1cccnc1)OC(=O)c1cccnc1)C)CC1=C(O)C(=O)OC1
• InChI: InChI=1S/C34H38N2O10/c1-19-9-6-12-24-32(19,3)27(45-29(39)21-10-7-13-35-16-21)28(46-30(40)22-11-8-14-36-17-22)34(5,42)33(24,4)25(44-20(2)37)15-23-18-43-31(41)26(23)38/h7-11,13-14,16-17,24-25,27-28,38,42H,6,12,15,18H2,1-5H3/t24-,25-,27-,28-,32-,33-,34-/m0/s1
• InChIKey: LOVZWLNTNWLURP-NCDJTCFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-(acetyloxy)-2-(4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2-(pyridine-3-carbonyloxy)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl pyridine-3-carboxylate
• IUPAC Traditional name: (1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-(acetyloxy)-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl pyridine-3-carboxylate
• Synonyms: Scutebarbatine X

Database IDs

• CAS Number: 1312716-26-9

CALCULATED PROPERTIES

• Acid pKa: 9.070263
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 3.0500658
• LogD (pH = 7.4): 3.0452101
• Log P: 3.054443
• Molar Refractivity: 163.4149 cm^3
• Polarizability: 64.01273 Å^3
• Polar Surface Area: 171.44 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder