(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 benzoate

• ChemBase ID: 304666
• Molecular Formular: C36H40O10
• Molecular Mass: 632.6968
• Monoisotopic Mass: 632.26214748
• SMILES: C1C=C([C@]2([C@H](C1)[C@]([C@]([C@H]([C@@H]2OC(=O)c1ccccc1)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)c1ccccc1)C)CC1=C(O)C(=O)OC1
• InChI: InChI=1S/C36H40O10/c1-21-13-12-18-26-34(21,3)29(45-31(39)23-14-8-6-9-15-23)30(46-32(40)24-16-10-7-11-17-24)36(5,42)35(26,4)27(44-22(2)37)19-25-20-43-33(41)28(25)38/h6-11,13-17,26-27,29-30,38,42H,12,18-20H2,1-5H3/t26-,27-,29-,30-,34-,35-,36-/m0/s1
• InChIKey: ZXHAGJNJHZQWGU-OZWIMJHESA-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 benzoate
• 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 benzoate
• Synonyms: Scutebata A

Database IDs

• CAS Number: 1207181-57-4

CALCULATED PROPERTIES

• Acid pKa: 9.089595
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.489676
• LogD (pH = 7.4): 5.481004
• Log P: 5.4897876
• Molar Refractivity: 167.7287 cm^3
• Polarizability: 65.74513 Å^3
• Polar Surface Area: 145.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder