(4S,12E)-20-(2H-chromen-3-yl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase ID: 226671
• Molecular Formular: C31H32O7
• Molecular Mass: 516.58158
• Monoisotopic Mass: 516.21480336
• SMILES: c12C(=O)O[C@H](CCCC(=O)CCC/C=C/c2cc2c(c1OC)C(C1=Cc3c(OC1)cccc3)CC(=O)O2)C
• Canonical SMILES: COc1c2C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/c2cc2c1C(CC(=O)O2)C1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C31H32O7/c1-19-9-8-13-23(32)12-5-3-4-11-21-16-26-29(30(35-2)28(21)31(34)37-19)24(17-27(33)38-26)22-15-20-10-6-7-14-25(20)36-18-22/h4,6-7,10-11,14-16,19,24H,3,5,8-9,12-13,17-18H2,1-2H3/b11-4+/t19-,24?/m0/s1
• InChIKey: GNRZWNIZEIFYIG-NLUFFIRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,12E)-20-(2H-chromen-3-yl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• IUPAC Traditional name: (4S,12E)-20-(2H-chromen-3-yl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

Database IDs

• PubChem SID: 164282581
• PubChem CID: 71753829

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.4407835
• LogD (pH = 7.4): 5.4407835
• Log P: 5.4407835
• Molar Refractivity: 144.459 cm^3
• Polarizability: 55.30157 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds