(4R)-N-(1,3-benzothiazol-2-yl)-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]pentanamide

• ChemBase ID: 224782
• Molecular Formular: C31H44N2O3S
• Molecular Mass: 524.75766
• Monoisotopic Mass: 524.30726428
• SMILES: c1(nc2c(s1)cccc2)NC(=O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC1)C)C
• Canonical SMILES: O=C(Nc1nc2c(s1)cccc2)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C31H44N2O3S/c1-18(8-11-27(36)33-29-32-24-6-4-5-7-26(24)37-29)21-9-10-22-28-23(13-15-31(21,22)3)30(2)14-12-20(34)16-19(30)17-25(28)35/h4-7,18-23,25,28,34-35H,8-17H2,1-3H3,(H,32,33,36)/t18-,19+,20-,21-,22+,23+,25+,28+,30+,31-/m1/s1
• InChIKey: AUDJXTHIHWFTGO-FVNFYKKISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-N-(1,3-benzothiazol-2-yl)-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]pentanamide
• IUPAC Traditional name: (4R)-N-(1,3-benzothiazol-2-yl)-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]pentanamide

Database IDs

• PubChem SID: 164280692
• PubChem CID: 52994384

CALCULATED PROPERTIES

• Acid pKa: 10.734007
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.97208
• LogD (pH = 7.4): 5.9718924
• Log P: 5.9720836
• Molar Refractivity: 148.0951 cm^3
• Polarizability: 59.35319 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds