(4R)-N-[2-(1H-indol-3-yl)ethyl]-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: 226282
• Molecular Formular: C34H50N2O4
• Molecular Mass: 550.7718
• Monoisotopic Mass: 550.37705809
• 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)NCCc1c[nH]c2c1cccc2)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)NCCc1c[nH]c2c1cccc2)C)C)O)C
• InChI: InChI=1S/C34H50N2O4/c1-20(8-11-31(40)35-15-13-21-19-36-28-7-5-4-6-24(21)28)25-9-10-26-32-27(18-30(39)34(25,26)3)33(2)14-12-23(37)16-22(33)17-29(32)38/h4-7,19-20,22-23,25-27,29-30,32,36-39H,8-18H2,1-3H3,(H,35,40)/t20-,22+,23-,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1
• InChIKey: SCTPNCMIQYWHOJ-LXCBOGQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-N-[2-(1H-indol-3-yl)ethyl]-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-[2-(1H-indol-3-yl)ethyl]-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: 164282192
• PubChem CID: 71692237

CALCULATED PROPERTIES

• Acid pKa: 15.722078
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): 4.011122
• LogD (pH = 7.4): 4.011124
• Log P: 4.011124
• Molar Refractivity: 157.9623 cm^3
• Polarizability: 63.56965 Å^3
• Polar Surface Area: 105.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds