(4R)-1-(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: 226154
• Molecular Formular: C33H49NO4
• Molecular Mass: 523.74646
• Monoisotopic Mass: 523.36615905
• 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(CC1)cccc2)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N1CCc2c(C1)cccc2)C)C)O)C
• InChI: InChI=1S/C33H49NO4/c1-20(8-11-30(38)34-15-13-21-6-4-5-7-22(21)19-34)25-9-10-26-31-27(18-29(37)33(25,26)3)32(2)14-12-24(35)16-23(32)17-28(31)36/h4-7,20,23-29,31,35-37H,8-19H2,1-3H3/t20-,23+,24-,25-,26+,27+,28-,29+,31+,32+,33-/m1/s1
• InChIKey: JFKIIONFZPCBBJ-SIPSGJDJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-1-(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-(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: 164282064
• PubChem CID: 71692125

CALCULATED PROPERTIES

• Acid pKa: 18.296339
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8872633
• LogD (pH = 7.4): 3.8872657
• Log P: 3.8872657
• Molar Refractivity: 150.3271 cm^3
• Polarizability: 59.469036 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds