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

• ChemBase ID: 304549
• Molecular Formular: C35H39NO10
• Molecular Mass: 633.68486
• Monoisotopic Mass: 633.25739645
• SMILES: C1C=C([C@]2([C@H](C1)[C@]([C@]([C@H]([C@@H]2OC(=O)c1cccnc1)OC(=O)c1ccccc1)(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)c1ccccc1)OC(=O)c1cccnc1)C)CC1=C(O)C(=O)OC1
• InChI: InChI=1S/C35H39NO10/c1-20-11-9-15-25-33(20,3)28(45-31(40)23-14-10-16-36-18-23)29(46-30(39)22-12-7-6-8-13-22)35(5,42)34(25,4)26(44-21(2)37)17-24-19-43-32(41)27(24)38/h6-8,10-14,16,18,25-26,28-29,38,42H,9,15,17,19H2,1-5H3/t25-,26-,28-,29-,33-,34-,35-/m0/s1
• InChIKey: PMRCLNAMSQXGTL-MJSWBYPNSA-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]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-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]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl pyridine-3-carboxylate
• Synonyms: Scutebata B

Database IDs

• CAS Number: 1207181-58-5

CALCULATED PROPERTIES

• Acid pKa: 9.089596
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.2698717
• LogD (pH = 7.4): 4.263305
• Log P: 4.272115
• Molar Refractivity: 165.5718 cm^3
• Polarizability: 64.87604 Å^3
• Polar Surface Area: 158.55 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder