(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]-N-(1H-indol-6-yl)pentanamide

• ChemBase ID: 224737
• Molecular Formular: C32H46N2O3
• Molecular Mass: 506.71924
• Monoisotopic Mass: 506.35084334
• 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)Nc1cc2[nH]ccc2cc1)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)Nc1ccc2c(c1)[nH]cc2)C)C)O)C
• InChI: InChI=1S/C32H46N2O3/c1-19(4-9-29(37)34-22-6-5-20-12-15-33-27(20)18-22)24-7-8-25-30-26(11-14-32(24,25)3)31(2)13-10-23(35)16-21(31)17-28(30)36/h5-6,12,15,18-19,21,23-26,28,30,33,35-36H,4,7-11,13-14,16-17H2,1-3H3,(H,34,37)/t19-,21+,23-,24-,25+,26+,28+,30+,31+,32-/m1/s1
• InChIKey: TUUYOMOMPQKSID-FIXDZGEUSA-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]-N-(1H-indol-6-yl)pentanamide
• IUPAC Traditional 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]-N-(1H-indol-6-yl)pentanamide

Database IDs

• PubChem SID: 164280647
• PubChem CID: 52994367

CALCULATED PROPERTIES

• Acid pKa: 13.806377
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 5.2463694
• LogD (pH = 7.4): 5.2463694
• Log P: 5.2463694
• Molar Refractivity: 148.6376 cm^3
• Polarizability: 59.267494 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds