2-[(1R,2S,10S,11S,13R,14R,15S,17S)-14,17-bis(butanoyloxy)-1-fluoro-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl butanoate

• ChemBase ID: 210116
• Molecular Formular: C34H47FO8
• Molecular Mass: 602.7305832
• Monoisotopic Mass: 602.32549668
• SMILES: [C@]12([C@]([C@@H](C[C@H]1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)([C@H](C2)OC(=O)CCC)F)C)(C(=O)COC(=O)CCC)OC(=O)CCC)C
• Canonical SMILES: CCCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@H](OC(=O)CCC)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)COC(=O)CCC
• InChI: InChI=1S/C34H47FO8/c1-7-10-28(38)41-20-26(37)34(43-30(40)12-9-3)21(4)17-25-24-14-13-22-18-23(36)15-16-31(22,5)33(24,35)27(19-32(25,34)6)42-29(39)11-8-2/h15-16,18,21,24-25,27H,7-14,17,19-20H2,1-6H3/t21-,24+,25+,27+,31+,32+,33+,34+/m1/s1
• InChIKey: QKTADHMUJJPNMQ-RHAPJLOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,10S,11S,13R,14R,15S,17S)-14,17-bis(butanoyloxy)-1-fluoro-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl butanoate
• IUPAC Traditional name: 2-[(1R,2S,10S,11S,13R,14R,15S,17S)-14,17-bis(butanoyloxy)-1-fluoro-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl butanoate

Database IDs

• PubChem SID: 164266026
• PubChem CID: 16403129

CALCULATED PROPERTIES

• Acid pKa: 15.566261
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.4402595
• LogD (pH = 7.4): 6.4402595
• Log P: 6.4402595
• Molar Refractivity: 157.6311 cm^3
• Polarizability: 62.15886 Å^3
• Polar Surface Area: 113.04 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds