(4R)-N-[2-(phenylsulfanyl)ethyl]-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

• ChemBase ID: 225949
• Molecular Formular: C32H49NO4S
• Molecular Mass: 543.80076
• Monoisotopic Mass: 543.33823005
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)NCCSc1ccccc1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCSc1ccccc1)C)C)O)C
• InChI: InChI=1S/C32H49NO4S/c1-20(9-12-29(37)33-15-16-38-23-7-5-4-6-8-23)24-10-11-25-30-26(19-28(36)32(24,25)3)31(2)14-13-22(34)17-21(31)18-27(30)35/h4-8,20-22,24-28,30,34-36H,9-19H2,1-3H3,(H,33,37)/t20-,21+,22-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
• InChIKey: MJKIMDJGEJCOEP-PDVGBUMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-N-[2-(phenylsulfanyl)ethyl]-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide
• IUPAC Traditional name: (4R)-N-[2-(phenylsulfanyl)ethyl]-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide

Database IDs

• PubChem SID: 164281859
• PubChem CID: 71691947

CALCULATED PROPERTIES

• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 15.74362
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 4.0694785
• LogD (pH = 7.4): 4.0694804
• Log P: 4.0694804
• Molar Refractivity: 154.5593 cm^3
• Polarizability: 61.405888 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds