2-({2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl}sulfanyl)acetamide

• ChemBase ID: 184754
• Molecular Formular: C23H33NO4S
• Molecular Mass: 419.57742
• Monoisotopic Mass: 419.21302954
• SMILES: [C@]12([C@@](C(=O)CSCC(=O)N)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: NC(=O)CSCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C23H33NO4S/c1-21-8-5-15(25)11-14(21)3-4-16-17(21)6-9-22(2)18(16)7-10-23(22,28)19(26)12-29-13-20(24)27/h11,16-18,28H,3-10,12-13H2,1-2H3,(H2,24,27)/t16?,17?,18?,21-,22-,23-/m0/s1
• InChIKey: ZKNXKMBLZGFNHY-RRDSURKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl}sulfanyl)acetamide
• IUPAC Traditional name: 2-({2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl}sulfanyl)acetamide

Database IDs

• PubChem SID: 164240664
• PubChem CID: 16396078

CALCULATED PROPERTIES

• Acid pKa: 12.665193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3744607
• LogD (pH = 7.4): 2.3744583
• Log P: 2.3744607
• Molar Refractivity: 114.6399 cm^3
• Polarizability: 44.989174 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds