(12S)-4,5-dimethoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraen-14-one

• ChemBase ID: 187769
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: N12C3=C(C(=O)O[C@H]3C)CCC1c1c(cc(c(c1)OC)OC)CC2
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2CCC2=C1[C@H](C)OC2=O
• InChI: InChI=1S/C18H21NO4/c1-10-17-12(18(20)23-10)4-5-14-13-9-16(22-3)15(21-2)8-11(13)6-7-19(14)17/h8-10,14H,4-7H2,1-3H3/t10-,14?/m0/s1
• InChIKey: BTYBADZGKGWDHC-XLLULAGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12S)-4,5-dimethoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,11(15)-tetraen-14-one
• IUPAC Traditional name: (12S)-4,5-dimethoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,11(15)-tetraen-14-one

Database IDs

• PubChem SID: 164243679
• PubChem CID: 13229497

CALCULATED PROPERTIES

• Acid pKa: 15.230713
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.16805
• LogD (pH = 7.4): 2.3335865
• Log P: 2.3361635
• Molar Refractivity: 87.0306 cm^3
• Polarizability: 33.186016 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Racemic
• Classification: Rare Derivatives of Natural Compounds