(4S)-4-[(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-9-en-14-yl]oxolan-2-one

• ChemBase ID: 304918
• Molecular Formular: C26H38O3
• Molecular Mass: 398.57812
• Monoisotopic Mass: 398.28209508
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1C(=CC2)[C@@]2([C@@](CC1)([C@@H](CC2)[C@H]1COC(=O)C1)C)C)C)(C)C
• Canonical SMILES: O=C1OC[C@@H](C1)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C
• InChI: InChI=1S/C26H38O3/c1-23(2)20-7-6-19-18(24(20,3)11-10-21(23)27)9-13-25(4)17(8-12-26(19,25)5)16-14-22(28)29-15-16/h6,16-18,20H,7-15H2,1-5H3/t16-,17+,18+,20+,24-,25+,26-/m1/s1
• InChIKey: BWKLKUMHNBYPDA-APSMHXCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-[(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-14-yl]oxolan-2-one
• IUPAC Traditional name: (4S)-4-[(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-14-yl]oxolan-2-one
• Synonyms: 3-Oxo-24,25,26,27- tetranortirucall-7-en-23,21-olide

Database IDs

• CAS Number: 828935-47-3

CALCULATED PROPERTIES

• Acid pKa: 19.911734
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.084217
• LogD (pH = 7.4): 5.084217
• Log P: 5.084217
• Molar Refractivity: 114.8123 cm^3
• Polarizability: 45.56748 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder