(2S,3S,3aR,4R,6R,8R,12R,13aR)-3,4,6,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

• ChemBase ID: 306377
• Molecular Formular: C34H43NO11
• Molecular Mass: 641.70532
• Monoisotopic Mass: 641.2836112
• SMILES: [C@]12([C@H]([C@H]([C@H](C1)C)OC(=O)C)[C@H](C(=C)[C@@H](C[C@H](C(C=C[C@H](C2=O)C)(C)C)OC(=O)c1cnccc1)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](OC(=O)C)C(=C)[C@H](OC(=O)C)C[C@@H](OC(=O)c1cccnc1)C(C=C[C@H](C2=O)C)(C)C)OC(=O)C
• InChI: InChI=1S/C34H43NO11/c1-18-12-13-33(8,9)27(45-32(41)25-11-10-14-35-17-25)15-26(42-21(4)36)20(3)30(44-23(6)38)28-29(43-22(5)37)19(2)16-34(28,31(18)40)46-24(7)39/h10-14,17-19,26-30H,3,15-16H2,1-2,4-9H3/b13-12+/t18-,19+,26-,27-,28-,29+,30+,34-/m1/s1
• InChIKey: TXGHOMTZFCIHDL-JLACXKQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,3aR,4R,6R,8R,12R,13aR)-3,4,6,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate
• IUPAC Traditional name: (2S,3S,3aR,4R,6R,8R,12R,13aR)-3,4,6,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,6H,7H,8H,12H-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate
• Synonyms: 3,5,7,15-Tetraacetoxy-9- nicotinoyloxy-6(17),11-jatrophadien-14-one

Database IDs

• CAS Number: 244277-75-6

CALCULATED PROPERTIES

• Acid pKa: 14.999148
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.4042344
• LogD (pH = 7.4): 3.4063447
• Log P: 3.4063716
• Molar Refractivity: 162.7487 cm^3
• Polarizability: 64.89127 Å^3
• Polar Surface Area: 161.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder