(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-[(3,4-dimethoxyphenyl)methyl]pentanamide

• ChemBase ID: 226087
• Molecular Formular: C33H51NO5
• Molecular Mass: 541.76174
• Monoisotopic Mass: 541.37672374
• 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)NCc1cc(c(cc1)OC)OC)C)C
• Canonical SMILES: COc1cc(CNC(=O)CC[C@H]([C@H]2CC[C@@H]3[C@]2(C)[C@@H](O)C[C@H]2[C@H]3CC[C@H]3[C@]2(C)CC[C@H](C3)O)C)ccc1OC
• InChI: InChI=1S/C33H51NO5/c1-20(6-13-31(37)34-19-21-7-12-28(38-4)29(16-21)39-5)25-10-11-26-24-9-8-22-17-23(35)14-15-32(22,2)27(24)18-30(36)33(25,26)3/h7,12,16,20,22-27,30,35-36H,6,8-11,13-15,17-19H2,1-5H3,(H,34,37)/t20-,22-,23-,24+,25-,26+,27+,30+,32+,33-/m1/s1
• InChIKey: BULOAMAOUWFVCO-APMYDVHBSA-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-[(3,4-dimethoxyphenyl)methyl]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-[(3,4-dimethoxyphenyl)methyl]pentanamide

Database IDs

• PubChem SID: 164281997
• PubChem CID: 71692066

CALCULATED PROPERTIES

• Acid pKa: 15.505546
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.617122
• LogD (pH = 7.4): 4.617123
• Log P: 4.617123
• Molar Refractivity: 153.4547 cm^3
• Polarizability: 60.933395 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds