N-[(2R,15S)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]acetamide

• ChemBase ID: 183222
• Molecular Formular: C21H29NO3
• Molecular Mass: 343.45986
• Monoisotopic Mass: 343.21474379
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC(=O)C1NC(=O)C)C
• Canonical SMILES: CC(=O)NC1C(=O)CC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C21H29NO3/c1-12(23)22-19-18(25)11-17-15-5-4-13-10-14(24)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-17,19H,4-9,11H2,1-3H3,(H,22,23)/t15?,16?,17?,19?,20-,21-/m0/s1
• InChIKey: IGQWGSCTFRUHTN-YYWWAWSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,15S)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]acetamide
• IUPAC Traditional name: N-[(2R,15S)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]acetamide

Database IDs

• PubChem SID: 164239132
• PubChem CID: 16395644

CALCULATED PROPERTIES

• Acid pKa: 13.202582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4138222
• LogD (pH = 7.4): 2.4138224
• Log P: 2.413823
• Molar Refractivity: 95.9952 cm^3
• Polarizability: 37.60742 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds