(11S)-6,7-dimethoxy-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxylic acid

• ChemBase ID: 206896
• Molecular Formular: C21H18N2O5
• Molecular Mass: 378.37802
• Monoisotopic Mass: 378.12157169
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)O)c2c([nH]1)cccc2)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2c2[nH]c3c(c2C[C@H]1C(=O)O)cccc3
• InChI: InChI=1S/C21H18N2O5/c1-27-15-8-7-11-16(19(15)28-2)20(24)23-14(21(25)26)9-12-10-5-3-4-6-13(10)22-17(12)18(11)23/h3-8,14,18,22H,9H2,1-2H3,(H,25,26)/t14-,18?/m0/s1
• InChIKey: NNRWDPOHSYYGEI-PIVQAISJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-6,7-dimethoxy-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxylic acid
• IUPAC Traditional name: (11S)-6,7-dimethoxy-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxylic acid

Database IDs

• PubChem SID: 164262806
• PubChem CID: 16401716

CALCULATED PROPERTIES

• Acid pKa: 3.4520772
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.20225582
• LogD (pH = 7.4): -1.1491982
• Log P: 2.2399545
• Molar Refractivity: 100.7971 cm^3
• Polarizability: 39.413387 Å^3
• Polar Surface Area: 91.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds