2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[(4-fluorophenyl)methyl]carbamoyl}propanoate

• ChemBase ID: 209717
• Molecular Formular: C32H40FNO6
• Molecular Mass: 553.6615032
• Monoisotopic Mass: 553.28396623
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCc3ccc(F)cc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C32H40FNO6/c1-30-14-11-23(35)17-21(30)5-8-24-25(30)12-15-31(2)26(24)13-16-32(31,39)27(36)19-40-29(38)10-9-28(37)34-18-20-3-6-22(33)7-4-20/h3-4,6-7,17,24-26,39H,5,8-16,18-19H2,1-2H3,(H,34,37)/t24-,25+,26+,30+,31+,32+/m1/s1
• InChIKey: OBUVKXAZXZBFED-CFRHILBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[(4-fluorophenyl)methyl]carbamoyl}propanoate
• IUPAC Traditional name: 2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[(4-fluorophenyl)methyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164265627
• PubChem CID: 16402918

CALCULATED PROPERTIES

• Acid pKa: 12.61005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.1338277
• LogD (pH = 7.4): 4.1338253
• Log P: 4.1338277
• Molar Refractivity: 147.4002 cm^3
• Polarizability: 57.49488 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds