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

• ChemBase ID: 304620
• Molecular Formular: C32H34N2O7
• Molecular Mass: 558.62156
• Monoisotopic Mass: 558.23660144
• SMILES: C1C=C([C@]2([C@H](C1)[C@]([C@]([C@H]([C@@H]2OC(=O)c1cccnc1)OC(=O)c1cccnc1)(O)C)(/C=C/C1=CC(=O)OC1)C)C)C
• Canonical SMILES: O=C1OCC(=C1)/C=C/[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
• InChI: InChI=1S/C32H34N2O7/c1-20-8-5-11-24-30(2,13-12-21-16-25(35)39-19-21)32(4,38)27(41-29(37)23-10-7-15-34-18-23)26(31(20,24)3)40-28(36)22-9-6-14-33-17-22/h6-10,12-18,24,26-27,38H,5,11,19H2,1-4H3/b13-12+/t24-,26+,27+,30-,31+,32+/m1/s1
• InChIKey: CFCKNUOZCOKYOO-JUJIBZTHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 176520-13-1

CALCULATED PROPERTIES

• Acid pKa: 7.596113
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.993141
• LogD (pH = 7.4): 3.7871628
• Log P: 4.0008645
• Molar Refractivity: 151.8971 cm^3
• Polarizability: 58.619858 Å^3
• Polar Surface Area: 124.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder