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

• ChemBase ID: 126469
• Molecular Formular: C32H48O9
• Molecular Mass: 576.71812
• Monoisotopic Mass: 576.32983312
• SMILES: CC1C(C(C(C(O1)OC1CCC2(C(C1)CCC1C2CCC2(C1(CCC2C1=CC(=O)OC1)O)C)C)OC(=O)C)OC)O
• Canonical SMILES: COC1C(OC(=O)C)C(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C)OC(C1O)C
• InChI: InChI=1S/C32H48O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h14,17,20-24,26-29,35-36H,6-13,15-16H2,1-5H3
• InChIKey: UYQMTWMXBKEHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-{[11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-4-methoxy-6-methyloxan-3-yl acetate
• IUPAC Traditional name: 5-hydroxy-2-{[11-hydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-4-methoxy-6-methyloxan-3-yl acetate
• Synonyms: 2'-acetylneriifolin; Cerberin

Database IDs

• CAS Number: 25633-33-4
• PubChem SID: 162220803
• PubChem CID: 1466; 10031063
• Wikipedia Title: Cerberin

CALCULATED PROPERTIES

• Acid pKa: 7.182636
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.418763
• LogD (pH = 7.4): 3.0053306
• Log P: 3.4276807
• Molar Refractivity: 148.4129 cm^3
• Polarizability: 59.97803 Å^3
• Polar Surface Area: 120.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false