(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-(methylsulfanyl)phenyl]pentanamide

• ChemBase ID: 226304
• Molecular Formular: C31H47NO3S
• Molecular Mass: 513.77478
• Monoisotopic Mass: 513.32766537
• 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)Nc1cc(SC)ccc1)C)C
• Canonical SMILES: CSc1cccc(c1)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C31H47NO3S/c1-19(8-13-29(35)32-21-6-5-7-23(17-21)36-4)25-11-12-26-24-10-9-20-16-22(33)14-15-30(20,2)27(24)18-28(34)31(25,26)3/h5-7,17,19-20,22,24-28,33-34H,8-16,18H2,1-4H3,(H,32,35)/t19-,20-,22-,24+,25-,26+,27+,28+,30+,31-/m1/s1
• InChIKey: LPWUBTDCIDCHKK-JCCJDQBASA-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-(methylsulfanyl)phenyl]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-(methylsulfanyl)phenyl]pentanamide

Database IDs

• PubChem SID: 164282214
• PubChem CID: 71692256

CALCULATED PROPERTIES

• Acid pKa: 13.964934
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.853778
• LogD (pH = 7.4): 5.8537784
• Log P: 5.8537784
• Molar Refractivity: 150.233 cm^3
• Polarizability: 58.935677 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds