(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-[2-(phenylsulfanyl)ethyl]pentanamide

• ChemBase ID: 226355
• Molecular Formular: C32H49NO3S
• Molecular Mass: 527.80136
• Monoisotopic Mass: 527.34331543
• 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)NCCSc1ccccc1)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)NCCSc1ccccc1)C)C)C
• InChI: InChI=1S/C32H49NO3S/c1-21(9-14-30(36)33-17-18-37-24-7-5-4-6-8-24)26-12-13-27-25-11-10-22-19-23(34)15-16-31(22,2)28(25)20-29(35)32(26,27)3/h4-8,21-23,25-29,34-35H,9-20H2,1-3H3,(H,33,36)/t21-,22-,23-,25+,26-,27+,28+,29+,31+,32-/m1/s1
• InChIKey: JZRIUAGSRNRRIO-ZRWPVRSJSA-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-[2-(phenylsulfanyl)ethyl]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-[2-(phenylsulfanyl)ethyl]pentanamide

Database IDs

• PubChem SID: 164282265
• PubChem CID: 71692297

CALCULATED PROPERTIES

• Acid pKa: 15.865562
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.3782434
• LogD (pH = 7.4): 5.3782454
• Log P: 5.3782454
• Molar Refractivity: 152.9668 cm^3
• Polarizability: 60.7927 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds