(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-6-(acetyloxy)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate

• ChemBase ID: 304573
• Molecular Formular: C24H36O7
• Molecular Mass: 436.53844
• Monoisotopic Mass: 436.24610349
• SMILES: C1CC([C@H]2[C@]([C@H]1O)([C@@H]1[C@@]([C@H]([C@H]2OC(=O)C)OC(=O)C)(O[C@](CC1=O)(C=C)C)C)C)(C)C
• Canonical SMILES: C=C[C@@]1(C)CC(=O)[C@H]2[C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)OC(=O)C
• InChI: InChI=1S/C24H36O7/c1-9-22(6)12-15(27)18-23(7)16(28)10-11-21(4,5)19(23)17(29-13(2)25)20(30-14(3)26)24(18,8)31-22/h9,16-20,28H,1,10-12H2,2-8H3/t16-,17-,18+,19-,20-,22-,23+,24-/m0/s1
• InChIKey: KLAOOPRSOQWAOS-NHBJGEBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4aS,5S,6S,6aS,10S,10aS,10bR)-6-(acetyloxy)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate
• IUPAC Traditional name: (3R,4aS,5S,6S,6aS,10S,10aS,10bR)-6-(acetyloxy)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-octahydronaphtho[2,1-b]pyran-5-yl acetate
• Synonyms: Forskolin G

Database IDs

• CAS Number: 473981-11-2

CALCULATED PROPERTIES

• Acid pKa: 14.526447
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3887587
• LogD (pH = 7.4): 2.3887587
• Log P: 2.3887587
• Molar Refractivity: 112.3736 cm^3
• Polarizability: 45.475132 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder