(4S,12E)-22-methoxy-20-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase ID: 226910
• Molecular Formular: C31H34O9
• Molecular Mass: 550.59626
• Monoisotopic Mass: 550.22028267
• SMILES: c12C(=O)O[C@H](CCCC(=O)CCC/C=C/c2cc2c(c1OC)C(c1cc3c(c(c1)OC)OCCO3)CC(=O)O2)C
• Canonical SMILES: COc1c2C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/c2cc2c1C(CC(=O)O2)c1cc(OC)c2c(c1)OCCO2
• InChI: InChI=1S/C31H34O9/c1-18-8-7-11-21(32)10-6-4-5-9-19-14-23-28(30(36-3)27(19)31(34)39-18)22(17-26(33)40-23)20-15-24(35-2)29-25(16-20)37-12-13-38-29/h5,9,14-16,18,22H,4,6-8,10-13,17H2,1-3H3/b9-5+/t18-,22?/m0/s1
• InChIKey: WTALHYKGNDMTIW-CMVJWDLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,12E)-22-methoxy-20-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-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)-22-methoxy-20-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-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: 164282820
• PubChem CID: 71754057

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.862833
• LogD (pH = 7.4): 4.862833
• Log P: 4.862833
• Molar Refractivity: 147.3024 cm^3
• Polarizability: 56.865376 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds