2-{11-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl}acetic acid

• ChemBase ID: 220746
• Molecular Formular: C32H48O9
• Molecular Mass: 576.71812
• Monoisotopic Mass: 576.32983312
• SMILES: C12(C(C(C3=CC(=O)OC3)C(C2)CC(=O)O)(CCC2C3(C(CC(OC4OC(C(C(C4)OC)O)C)CC3)CCC12)C)C)O
• Canonical SMILES: COC1CC(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CC(C3C2=CC(=O)OC2)CC(=O)O)C)C)OC(C1O)C
• InChI: InChI=1S/C32H48O9/c1-17-29(36)24(38-4)14-27(40-17)41-21-7-9-30(2)20(13-21)5-6-23-22(30)8-10-31(3)28(19-12-26(35)39-16-19)18(11-25(33)34)15-32(23,31)37/h12,17-18,20-24,27-29,36-37H,5-11,13-16H2,1-4H3,(H,33,34)
• InChIKey: KDOFJEYFCOARTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{11-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-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}acetic acid
• IUPAC Traditional name: {11-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-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}acetic acid

Database IDs

• PubChem SID: 164276656
• PubChem CID: 42648656

CALCULATED PROPERTIES

• Acid pKa: 4.3986816
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 2.1567667
• LogD (pH = 7.4): -0.033797253
• Log P: 3.2985394
• Molar Refractivity: 148.5657 cm^3
• Polarizability: 59.73275 Å^3
• Polar Surface Area: 131.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds