2-[(1S,2S,4R,6S,7S,10S,11R,14R,16R)-16-bromo-17-fluoro-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]-2-oxoethyl acetate

• ChemBase ID: 208906
• Molecular Formular: C23H32BrFO5
• Molecular Mass: 487.3995832
• Monoisotopic Mass: 486.14171434
• SMILES: [C@]12([C@@]3([C@H]([C@H]4[C@@H]([C@@]5([C@@](C(C4)F)(C[C@@H](CC5)O)Br)C)CC3)C[C@H]2O1)C)C(=O)COC(=O)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@](C1)(Br)C(F)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(O1)C(=O)COC(=O)C)C)C
• InChI: InChI=1S/C23H32BrFO5/c1-12(26)29-11-18(28)23-19(30-23)9-16-14-8-17(25)22(24)10-13(27)4-6-20(22,2)15(14)5-7-21(16,23)3/h13-17,19,27H,4-11H2,1-3H3/t13-,14-,15+,16+,17?,19-,20-,21+,22+,23-/m1/s1
• InChIKey: KUOJQAZLNDYULZ-HNUMQEMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2S,4R,6S,7S,10S,11R,14R,16R)-16-bromo-17-fluoro-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadecan-6-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1S,2S,4R,6S,7S,10S,11R,14R,16R)-16-bromo-17-fluoro-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadecan-6-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164264816
• PubChem CID: 16402492

CALCULATED PROPERTIES

• Acid pKa: 14.98443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0743716
• LogD (pH = 7.4): 3.0743716
• Log P: 3.0743716
• Molar Refractivity: 110.2002 cm^3
• Polarizability: 44.182236 Å^3
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds