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

• ChemBase ID: 211943
• Molecular Formular: C33H40FNO7
• Molecular Mass: 581.6716032
• Monoisotopic Mass: 581.27888085
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCc3ccc(F)cc3)(CCC1C1C([C@@]3(C(=CC(=O)C=C3)CC1)C)C(C2)O)O)C
• Canonical SMILES: O=C(CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)C=C[C@]12C)NCCc1ccc(cc1)F
• InChI: InChI=1S/C33H40FNO7/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/h3-4,6-7,11,14,17,24-26,30,37,41H,5,8-10,12-13,15-16,18-19H2,1-2H3,(H,35,39)/t24?,25?,26?,30?,31-,32-,33-/m0/s1
• InChIKey: ABQHYRONIRKYIS-WPYIPTSUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267853
• PubChem CID: 16404162

CALCULATED PROPERTIES

• Acid pKa: 12.606273
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.1115477
• LogD (pH = 7.4): 3.111545
• Log P: 3.1115477
• Molar Refractivity: 154.841 cm^3
• Polarizability: 59.735737 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