(1S,9S)-N-{4-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase ID: 199551
• Molecular Formular: C25H23N3O3S
• Molecular Mass: 445.53342
• Monoisotopic Mass: 445.14601261
• SMILES: n12c([C@@H]3CN(C(=S)Nc4cc5c(c6c(o5)cccc6)cc4OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1cc2c(cc1NC(=S)N1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)oc1c2cccc1
• InChI: InChI=1S/C25H23N3O3S/c1-30-23-10-18-17-5-2-3-7-21(17)31-22(18)11-19(23)26-25(32)27-12-15-9-16(14-27)20-6-4-8-24(29)28(20)13-15/h2-8,10-11,15-16H,9,12-14H2,1H3,(H,26,32)
• InChIKey: QBXBSIWWDJBJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-N-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide
• IUPAC Traditional name: (1S,9S)-N-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide

Database IDs

• PubChem SID: 164255461
• PubChem CID: 16399425

CALCULATED PROPERTIES

• Acid pKa: 10.813712
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1479852
• LogD (pH = 7.4): 3.147828
• Log P: 3.1479871
• Molar Refractivity: 131.2489 cm^3
• Polarizability: 51.115913 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds