4-[(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]pentanamido]benzamide

• ChemBase ID: 224527
• 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](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)Nc1ccc(C(=O)N)cc1)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)Nc1ccc(cc1)C(=O)N)C)C)O)C
• InChI: InChI=1S/C31H46N2O4/c1-18(4-11-27(36)33-21-7-5-19(6-8-21)29(32)37)23-9-10-24-28-25(13-15-31(23,24)3)30(2)14-12-22(34)16-20(30)17-26(28)35/h5-8,18,20,22-26,28,34-35H,4,9-17H2,1-3H3,(H2,32,37)(H,33,36)/t18-,20+,22-,23-,24+,25+,26+,28+,30+,31-/m1/s1
• InChIKey: SNZUKBONBXVZMI-QTPUZMQVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280437
• PubChem CID: 52994311

CALCULATED PROPERTIES

• Acid pKa: 13.560323
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.9982474
• LogD (pH = 7.4): 3.9982474
• Log P: 3.9982476
• Molar Refractivity: 146.6295 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