(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-(propan-2-yl)-1H-indol-4-yl]pentanamide

• ChemBase ID: 225919
• Molecular Formular: C35H52N2O3
• Molecular Mass: 548.79898
• Monoisotopic Mass: 548.39779353
• 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)C(C)C)ccc1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)Nc1cccc2c1ccn2C(C)C)C)C)C
• InChI: InChI=1S/C35H52N2O3/c1-21(2)37-18-16-26-30(7-6-8-31(26)37)36-33(40)14-9-22(3)27-12-13-28-25-11-10-23-19-24(38)15-17-34(23,4)29(25)20-32(39)35(27,28)5/h6-8,16,18,21-25,27-29,32,38-39H,9-15,17,19-20H2,1-5H3,(H,36,40)/t22-,23-,24-,25+,27-,28+,29+,32+,34+,35-/m1/s1
• InChIKey: ABVJACINIDDRSE-ICXCINATSA-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-(propan-2-yl)-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-isopropylindol-4-yl)pentanamide

Database IDs

• PubChem SID: 164281829
• PubChem CID: 71691926

CALCULATED PROPERTIES

• Acid pKa: 13.260909
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 6.321382
• LogD (pH = 7.4): 6.3213816
• Log P: 6.321382
• Molar Refractivity: 162.6247 cm^3
• Polarizability: 64.72177 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds