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

• ChemBase ID: 202807
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: N12[C@H]3[C@H](C(=O)O[C@@H]3C)CCC1c1c(CC2)cc(cc1)OC
• Canonical SMILES: COc1ccc2c(c1)CCN1C2CC[C@@H]2[C@H]1[C@@H](C)OC2=O
• InChI: InChI=1S/C17H21NO3/c1-10-16-14(17(19)21-10)5-6-15-13-4-3-12(20-2)9-11(13)7-8-18(15)16/h3-4,9-10,14-16H,5-8H2,1-2H3/t10-,14-,15?,16-/m1/s1
• InChIKey: JQPYPDSOQHNVTJ-RENHVJRYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258717
• PubChem CID: 42648594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46915966
• LogD (pH = 7.4): 2.136429
• Log P: 2.5363562
• Molar Refractivity: 79.1607 cm^3
• Polarizability: 31.2847 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds