(4S,5R)-5-methoxy-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: 304912
• Molecular Formular: C27H40O4
• Molecular Mass: 428.6041
• Monoisotopic Mass: 428.29265976
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1C(=CC2)[C@@]2([C@@](CC1)([C@@H](CC2)[C@H]1[C@@H](OC(=O)C1)OC)C)C)C)(C)C
• Canonical SMILES: CO[C@@H]1OC(=O)C[C@H]1[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/C27H40O4/c1-24(2)20-8-7-19-18(25(20,3)12-11-21(24)28)10-14-26(4)17(9-13-27(19,26)5)16-15-22(29)31-23(16)30-6/h7,16-18,20,23H,8-15H2,1-6H3/t16-,17-,18-,20-,23+,25+,26-,27+/m0/s1
• InChIKey: XFNPHQKEXAQLKO-WNURWBIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5R)-5-methoxy-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,5R)-5-methoxy-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: BBP01258

CALCULATED PROPERTIES

• Acid pKa: 19.911734
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.248769
• LogD (pH = 7.4): 5.248769
• Log P: 5.248769
• Molar Refractivity: 120.6486 cm^3
• Polarizability: 48.10048 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder