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

• ChemBase ID: 224811
• Molecular Formular: C33H49NO3
• Molecular Mass: 507.74706
• Monoisotopic Mass: 507.37124443
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[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]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N1CCc2c(C1)cccc2)C)C)O)C
• InChI: InChI=1S/C33H49NO3/c1-21(8-11-30(37)34-17-14-22-6-4-5-7-23(22)20-34)26-9-10-27-31-28(13-16-33(26,27)3)32(2)15-12-25(35)18-24(32)19-29(31)36/h4-7,21,24-29,31,35-36H,8-20H2,1-3H3/t21-,24+,25-,26-,27+,28+,29+,31+,32+,33-/m1/s1
• InChIKey: MKQAFZMXXUQXAT-GIZNSFBFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280721
• PubChem CID: 52994395

CALCULATED PROPERTIES

• Acid pKa: 18.296339
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.1180744
• LogD (pH = 7.4): 5.118077
• Log P: 5.118077
• Molar Refractivity: 148.8116 cm^3
• Polarizability: 58.857258 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds