(1R,5S,8R,9S,12R,14R)-4-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

• ChemBase ID: 203819
• Molecular Formular: C27H37NO5
• Molecular Mass: 455.58638
• Monoisotopic Mass: 455.26717329
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3[C@H](c5c(cc(c(c5)OC)OC)CC3)C)CC[C@H]([C@@H]4CC[C@]2(O1)C)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CC1C(=O)O[C@@]23[C@H]1CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C27H37NO5/c1-15-6-7-21-19(24(29)32-27(21)20(15)8-10-26(3)25(27)33-26)14-28-11-9-17-12-22(30-4)23(31-5)13-18(17)16(28)2/h12-13,15-16,19-21,25H,6-11,14H2,1-5H3/t15-,16+,19?,20+,21+,25-,26-,27-/m1/s1
• InChIKey: CQJFZXWCWINNNN-QRIWIJASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R,9S,12R,14R)-4-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one
• IUPAC Traditional name: (1R,5S,8R,9S,12R,14R)-4-{[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl}-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one

Database IDs

• PubChem SID: 164259729
• PubChem CID: 16400950

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2769763
• LogD (pH = 7.4): 3.0484402
• Log P: 3.9994268
• Molar Refractivity: 124.697 cm^3
• Polarizability: 49.61874 Å^3
• Polar Surface Area: 60.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds