(4R)-N-(1H-indol-6-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]pentanamide

• ChemBase ID: 225915
• Molecular Formular: C32H46N2O4
• Molecular Mass: 522.71864
• Monoisotopic Mass: 522.34575796
• 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)Nc1cc2[nH]ccc2cc1)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)Nc1ccc2c(c1)[nH]cc2)C)C)O)C
• InChI: InChI=1S/C32H46N2O4/c1-18(4-9-29(38)34-21-6-5-19-11-13-33-26(19)16-21)23-7-8-24-30-25(17-28(37)32(23,24)3)31(2)12-10-22(35)14-20(31)15-27(30)36/h5-6,11,13,16,18,20,22-25,27-28,30,33,35-37H,4,7-10,12,14-15,17H2,1-3H3,(H,34,38)/t18-,20+,22-,23-,24+,25+,27-,28+,30+,31+,32-/m1/s1
• InChIKey: HORWUXKVOVLQCS-HKPFIBGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-N-(1H-indol-6-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]pentanamide
• IUPAC Traditional name: (4R)-N-(1H-indol-6-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]pentanamide

Database IDs

• PubChem SID: 164281825
• PubChem CID: 71691923

CALCULATED PROPERTIES

• Acid pKa: 13.806377
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): 4.015558
• LogD (pH = 7.4): 4.0155582
• Log P: 4.0155582
• Molar Refractivity: 150.1531 cm^3
• Polarizability: 59.871716 Å^3
• Polar Surface Area: 105.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds