(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-[2-(1H-indol-3-yl)ethyl]pentanamide

• ChemBase ID: 225862
• Molecular Formular: C34H50N2O3
• Molecular Mass: 534.7724
• Monoisotopic Mass: 534.38214347
• 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)NCCc1c[nH]c2c1cccc2)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)NCCc1c[nH]c2c1cccc2)C)C)C
• InChI: InChI=1S/C34H50N2O3/c1-21(8-13-32(39)35-17-15-22-20-36-30-7-5-4-6-25(22)30)27-11-12-28-26-10-9-23-18-24(37)14-16-33(23,2)29(26)19-31(38)34(27,28)3/h4-7,20-21,23-24,26-29,31,36-38H,8-19H2,1-3H3,(H,35,39)/t21-,23-,24-,26+,27-,28+,29+,31+,33+,34-/m1/s1
• InChIKey: JRKQTMHZWKCOGG-WUSCQGGWSA-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-[2-(1H-indol-3-yl)ethyl]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-[2-(1H-indol-3-yl)ethyl]pentanamide

Database IDs

• PubChem SID: 164281772
• PubChem CID: 71691877

CALCULATED PROPERTIES

• Acid pKa: 15.795999
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 5.319887
• LogD (pH = 7.4): 5.319889
• Log P: 5.319889
• Molar Refractivity: 156.3698 cm^3
• Polarizability: 62.968006 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds