(4R)-4-[(1S,2R,10S,11R,14R,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-3-en-14-yl]oxolan-2-one

• ChemBase ID: 126427
• Molecular Formular: C23H34O2
• Molecular Mass: 342.51486
• Monoisotopic Mass: 342.25588033
• SMILES: C[C@]12C=CCCC1CC[C@H]1[C@H]3CC[C@@H]([C@@]3(C)CC[C@H]21)[C@H]1CC(=O)OC1
• Canonical SMILES: O=C1OC[C@H](C1)[C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)C=CCC2
• InChI: InChI=1S/C23H34O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h4,11,15-20H,3,5-10,12-14H2,1-2H3/t15-,16?,17-,18+,19+,20-,22-,23+/m0/s1
• InChIKey: NMLOFHCUVXKTGV-OCYOQFCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(1S,2R,10S,11R,14R,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-3-en-14-yl]oxolan-2-one
• IUPAC Traditional name: cardenolide
• Synonyms: Cardenolide

Database IDs

• PubChem SID: 162220761
• PubChem CID: 3035019; 23617623
• Chemspider ID: 19954501
• Wikipedia Title: Cardenolide

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.908045
• LogD (pH = 7.4): 4.908045
• Log P: 4.908045
• Molar Refractivity: 100.8869 cm^3
• Polarizability: 39.976078 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true