(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)-14-[2-(propanoyloxy)acetyl]tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-17-yl hexanoate

• ChemBase ID: 210520
• 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)CCCCC)F)C)(C(=O)COC(=O)CC)OC(=O)CC)C
• Canonical SMILES: CCCCCC(=O)O[C@H]1C[C@@]2(C)[C@H]([C@H]3[C@@]1(F)[C@@]1(C)C=CC(=O)C=C1CC3)C[C@H]([C@]2(OC(=O)CC)C(=O)COC(=O)CC)C
• InChI: InChI=1S/C34H47FO8/c1-7-10-11-12-30(40)42-27-19-32(6)25(24-14-13-22-18-23(36)15-16-31(22,5)33(24,27)35)17-21(4)34(32,43-29(39)9-3)26(37)20-41-28(38)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: QSVWZQPYLRJDCO-RHAPJLOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)-14-[2-(propanoyloxy)acetyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-17-yl hexanoate
• IUPAC Traditional name: (1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)-14-[2-(propanoyloxy)acetyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-17-yl hexanoate

Database IDs

• PubChem SID: 164266430
• PubChem CID: 16403332

CALCULATED PROPERTIES

• Acid pKa: 15.56611
• 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: Derivatives & analogs of Natural Compounds