4-[(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]pentanamido]benzamide

• ChemBase ID: 226249
• Molecular Formular: C31H46N2O4
• Molecular Mass: 510.70794
• Monoisotopic Mass: 510.34575796
• 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)Nc1ccc(C(=O)N)cc1)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)Nc1ccc(cc1)C(=O)N)C)C)C
• InChI: InChI=1S/C31H46N2O4/c1-18(4-13-28(36)33-21-8-5-19(6-9-21)29(32)37)24-11-12-25-23-10-7-20-16-22(34)14-15-30(20,2)26(23)17-27(35)31(24,25)3/h5-6,8-9,18,20,22-27,34-35H,4,7,10-17H2,1-3H3,(H2,32,37)(H,33,36)/t18-,20-,22-,23+,24-,25+,26+,27+,30+,31-/m1/s1
• InChIKey: HHOZGWKBRRDMCD-LKBXJJDUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(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]pentanamido]benzamide
• IUPAC Traditional name: 4-[(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]pentanamido]benzamide

Database IDs

• PubChem SID: 164282159
• PubChem CID: 71692208

CALCULATED PROPERTIES

• Acid pKa: 13.560323
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 4.076201
• LogD (pH = 7.4): 4.0762014
• Log P: 4.0762014
• Molar Refractivity: 146.5525 cm^3
• Polarizability: 56.878666 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds