(2S,5S,7R,10R,11S,13S,14R,15R)-5,11-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl acetate

• ChemBase ID: 200859
• Molecular Formular: C25H36O6
• Molecular Mass: 432.54974
• Monoisotopic Mass: 432.25118887
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)[C@H](C2)OC(=O)C)(CCC2[C@@]3([C@H](CC[C@@H]12)C[C@H](CC3)O)C)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1C2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)OC(=O)C)C)C
• InChI: InChI=1S/C25H36O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18?,19-,20+,22+,23+,24-,25+/m1/s1
• InChIKey: IWCNCUVTGOMGKG-UZSTWQETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S,7R,10R,11S,13S,14R,15R)-5,11-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-13-yl acetate
• IUPAC Traditional name: (2S,5S,7R,10R,11S,13S,14R,15R)-5,11-dihydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-13-yl acetate

Database IDs

• PubChem SID: 164256769
• PubChem CID: 16399731

CALCULATED PROPERTIES

• Acid pKa: 6.8194776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1066167
• LogD (pH = 7.4): 1.4469882
• Log P: 2.1269212
• Molar Refractivity: 114.341 cm^3
• Polarizability: 45.693962 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds