(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl propanoate

• ChemBase ID: 210951
• Molecular Formular: C22H32O3
• Molecular Mass: 344.48768
• Monoisotopic Mass: 344.23514488
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CCC1OC(=O)CC)C)C
• Canonical SMILES: CCC(=O)OC1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19?,21-,22-/m0/s1
• InChIKey: PDMMFKSKQVNJMI-BQDNHOQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl propanoate
• IUPAC Traditional name: (1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl propanoate

Database IDs

• PubChem SID: 164266861
• PubChem CID: 125166

CALCULATED PROPERTIES

• Acid pKa: 19.086855
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5070844
• LogD (pH = 7.4): 4.5070844
• Log P: 4.5070844
• Molar Refractivity: 98.2082 cm^3
• Polarizability: 38.92798 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds