(12S)-4,5-dimethoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,11(15)-pentaene-14,16-dione

• ChemBase ID: 187657
• Molecular Formular: C18H17NO5
• Molecular Mass: 327.33128
• Monoisotopic Mass: 327.11067265
• SMILES: n12c3c(C(=O)O[C@H]3C)c(=O)cc1c1c(cc(c(c1)OC)OC)CC2
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(=O)c2c1[C@H](C)OC2=O
• InChI: InChI=1S/C18H17NO5/c1-9-17-16(18(21)24-9)13(20)8-12-11-7-15(23-3)14(22-2)6-10(11)4-5-19(12)17/h6-9H,4-5H2,1-3H3/t9-/m0/s1
• InChIKey: AAPYIWQORWZFQT-VIFPVBQESA-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-1(17),2,4,6,11(15)-pentaene-14,16-dione
• 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-1(17),2,4,6,11(15)-pentaene-14,16-dione

Database IDs

• PubChem SID: 164243567
• PubChem CID: 7078016

CALCULATED PROPERTIES

• Acid pKa: 14.107477
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7360288
• LogD (pH = 7.4): 1.7360352
• Log P: 1.7360355
• Molar Refractivity: 89.1939 cm^3
• Polarizability: 33.115437 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds