(2R,13R,15S)-14-acetyl-13-ethyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 183007
• Molecular Formular: C23H34O2
• Molecular Mass: 342.51486
• Monoisotopic Mass: 342.25588033
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)C[C@H](C1C(=O)C)CC)C
• Canonical SMILES: CC[C@@H]1CC2[C@](C1C(=O)C)(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C23H34O2/c1-5-15-12-20-18-7-6-16-13-17(25)8-10-22(16,3)19(18)9-11-23(20,4)21(15)14(2)24/h13,15,18-21H,5-12H2,1-4H3/t15-,18?,19?,20?,21?,22+,23+/m1/s1
• InChIKey: MXMFBDWUIIDGDY-TYORRSEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,13R,15S)-14-acetyl-13-ethyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (2R,13R,15S)-14-acetyl-13-ethyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

Database IDs

• PubChem SID: 164238917
• PubChem CID: 16395589

CALCULATED PROPERTIES

• Acid pKa: 18.903906
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8801923
• LogD (pH = 7.4): 4.8801923
• Log P: 4.8801923
• Molar Refractivity: 101.8549 cm^3
• Polarizability: 40.086826 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds