(1S,4R,8S,9S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

• ChemBase ID: 119642
• Molecular Formular: C24H30F2O6
• Molecular Mass: 452.4882064
• Monoisotopic Mass: 452.20104512
• SMILES: [C@@]12([C@@]3(C([C@H]4[C@@]([C@@]5(C(=CC(=O)C=C5)[C@H](C4)F)C)(C(C3)O)F)C[C@H]1OC(O2)(C)C)C)C(=O)CO
• Canonical SMILES: OCC(=O)[C@@]12OC(O[C@@H]1CC1[C@]2(C)CC(O)[C@]2([C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)F)(C)C
• InChI: InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13?,14-,16-,17?,19+,21-,22-,23-,24+/m0/s1
• InChIKey: FEBLZLNTKCEFIT-RYVSLEIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R,8S,9S,12R,13S,19S)-12,19-difluoro-11-hydroxy-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]icosa-14,17-dien-16-one
• IUPAC Traditional name: (1S,4R,8S,9S,12R,13S,19S)-12,19-difluoro-11-hydroxy-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]icosa-14,17-dien-16-one
• Synonyms: (2S,6aS,6bR,8aS,8bS,11aR,12bS)-2,6b-difluoro-7-hydroxy-8b-(2-hydroxyacetyl)-6a,8a,10,10-tetramethyl-6a,6b,7,8,8a,8b,11a,12,12a,12b-decahydro-1H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-4(2H)-one

Database IDs

• PubChem SID: 162107843
• PubChem CID: 16394624

CALCULATED PROPERTIES

• Acid pKa: 13.351801
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6043986
• LogD (pH = 7.4): 1.6043981
• Log P: 1.6043986
• Molar Refractivity: 111.4132 cm^3
• Polarizability: 43.155457 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true