2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(4-fluorophenyl)ethyl]carbamoyl}propanoate

• ChemBase ID: 209047
• Molecular Formular: C33H42FNO7
• Molecular Mass: 583.6874832
• Monoisotopic Mass: 583.29453091
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCc3ccc(F)cc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCc1ccc(cc1)F
• InChI: InChI=1S/C33H42FNO7/c1-31-14-11-23(36)17-21(31)5-8-24-25-12-15-33(41,32(25,2)18-26(37)30(24)31)27(38)19-42-29(40)10-9-28(39)35-16-13-20-3-6-22(34)7-4-20/h3-4,6-7,17,24-26,30,37,41H,5,8-16,18-19H2,1-2H3,(H,35,39)/t24-,25-,26-,30+,31-,32-,33-/m0/s1
• InChIKey: DSGJHGLCXMRKCC-AAXFWFPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(4-fluorophenyl)ethyl]carbamoyl}propanoate
• IUPAC Traditional name: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(4-fluorophenyl)ethyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164264957
• PubChem CID: 16402571

CALCULATED PROPERTIES

• Acid pKa: 12.606327
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.1137242
• LogD (pH = 7.4): 3.1137216
• Log P: 3.1137242
• Molar Refractivity: 153.7477 cm^3
• Polarizability: 59.982544 Å^3
• Polar Surface Area: 130.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds