(4R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentan-1-one

• ChemBase ID: 225945
• Molecular Formular: C35H53NO6
• Molecular Mass: 583.79842
• Monoisotopic Mass: 583.38728842
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1)C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C35H53NO6/c1-20(6-9-32(40)36-13-11-21-14-29(41-4)30(42-5)15-22(21)19-36)25-7-8-26-33-27(18-31(39)35(25,26)3)34(2)12-10-24(37)16-23(34)17-28(33)38/h14-15,20,23-28,31,33,37-39H,6-13,16-19H2,1-5H3/t20-,23+,24-,25-,26+,27+,28-,31+,33+,34+,35-/m1/s1
• InChIKey: RQRLFZPEEKXZDR-BKSJSOHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentan-1-one
• IUPAC Traditional name: (4R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentan-1-one

Database IDs

• PubChem SID: 164281855
• PubChem CID: 71691943

CALCULATED PROPERTIES

• Acid pKa: 18.296339
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.5719206
• LogD (pH = 7.4): 3.571923
• Log P: 3.571923
• Molar Refractivity: 163.2535 cm^3
• Polarizability: 64.51026 Å^3
• Polar Surface Area: 99.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds