(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-N-[1-(2-methylpropyl)-1H-indol-4-yl]pentanamide

• ChemBase ID: 226202
• Molecular Formular: C36H54N2O3
• Molecular Mass: 562.82556
• Monoisotopic Mass: 562.4134436
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)Nc1c2c(n(cc2)CC(C)C)ccc1)C)C
• Canonical SMILES: CC(Cn1ccc2c1cccc2NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C)C
• InChI: InChI=1S/C36H54N2O3/c1-22(2)21-38-18-16-27-31(7-6-8-32(27)38)37-34(41)14-9-23(3)28-12-13-29-26-11-10-24-19-25(39)15-17-35(24,4)30(26)20-33(40)36(28,29)5/h6-8,16,18,22-26,28-30,33,39-40H,9-15,17,19-21H2,1-5H3,(H,37,41)/t23-,24-,25-,26+,28-,29+,30+,33+,35+,36-/m1/s1
• InChIKey: JSMPVYKPGQZCIX-CSGPMMRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-[1-(2-methylpropyl)-1H-indol-4-yl]pentanamide
• IUPAC Traditional name: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-[1-(2-methylpropyl)indol-4-yl]pentanamide

Database IDs

• PubChem SID: 164282112
• PubChem CID: 71692168

CALCULATED PROPERTIES

• Acid pKa: 13.261184
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 6.792302
• LogD (pH = 7.4): 6.7923017
• Log P: 6.7923026
• Molar Refractivity: 167.2015 cm^3
• Polarizability: 66.56694 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds