(1R,9R)-11-{3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 187928
• Molecular Formular: C27H29N3O6S2
• Molecular Mass: 555.66566
• Monoisotopic Mass: 555.14977766
• SMILES: N1(C(=S)S/C(=C\c2cc(c(c(c2)OC)OC)OC)/C1=O)CCC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: COc1c(OC)cc(cc1OC)/C=C/1\SC(=S)N(C1=O)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C27H29N3O6S2/c1-34-20-10-16(11-21(35-2)25(20)36-3)12-22-26(33)29(27(37)38-22)8-7-23(31)28-13-17-9-18(15-28)19-5-4-6-24(32)30(19)14-17/h4-6,10-12,17-18H,7-9,13-15H2,1-3H3/b22-12-
• InChIKey: OPISQFOTHQBVRZ-UUYOSTAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-11-{3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9R)-11-{3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164243838
• PubChem CID: 1773856

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7589204
• LogD (pH = 7.4): 1.7589213
• Log P: 1.7589213
• Molar Refractivity: 153.1327 cm^3
• Polarizability: 57.66612 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds