(1R,2S,4R,8S,9S,12S,13R,19S)-19-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

• ChemBase ID: 208527
• Molecular Formular: C24H33FO5
• Molecular Mass: 420.5142232
• Monoisotopic Mass: 420.23120238
• SMILES: [C@@]12([C@@]3([C@H]([C@H]4[C@@H]([C@@]5(C(=CC(=O)CC5)[C@H](C4)F)C)CC3)C[C@H]1OC(O2)(C)C)C)C(=O)CO
• Canonical SMILES: OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1C[C@@H](C1=CC(=O)CC[C@]21C)F)(C)C
• InChI: InChI=1S/C24H33FO5/c1-21(2)29-20-11-16-14-10-18(25)17-9-13(27)5-7-22(17,3)15(14)6-8-23(16,4)24(20,30-21)19(28)12-26/h9,14-16,18,20,26H,5-8,10-12H2,1-4H3/t14-,15+,16+,18+,20-,22-,23+,24-/m1/s1
• InChIKey: DQXQPCJFQLIAJD-WKDBRJKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,8S,9S,12S,13R,19S)-19-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-17-en-16-one
• IUPAC Traditional name: (1R,2S,4R,8S,9S,12S,13R,19S)-19-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-17-en-16-one

Database IDs

• PubChem SID: 164264437
• PubChem CID: 102140

CALCULATED PROPERTIES

• Acid pKa: 13.767707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.871733
• LogD (pH = 7.4): 2.8717327
• Log P: 2.871733
• Molar Refractivity: 109.1994 cm^3
• Polarizability: 42.952335 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds