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

• ChemBase ID: 210171
• Molecular Formular: C34H49FO7
• Molecular Mass: 588.7470632
• Monoisotopic Mass: 588.34623213
• SMILES: [C@@]12([C@H]([C@H]3[C@@]([C@@]4(C(=CC(=O)C=C4)CC3)C)([C@H](C2)OC(=O)CCCCC)F)C[C@H]([C@@]1(C(=O)COC(=O)CCCCC)O)C)C
• Canonical SMILES: CCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](OC(=O)CCCCC)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
• InChI: InChI=1S/C34H49FO7/c1-6-8-10-12-29(38)41-21-27(37)34(40)22(3)18-26-25-15-14-23-19-24(36)16-17-31(23,4)33(25,35)28(20-32(26,34)5)42-30(39)13-11-9-7-2/h16-17,19,22,25-26,28,40H,6-15,18,20-21H2,1-5H3/t22-,25+,26+,28+,31+,32+,33+,34+/m1/s1
• InChIKey: ZSKDUHROILWCQC-DFLVRUFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-17-(hexanoyloxy)-14-hydroxy-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 hexanoate
• IUPAC Traditional name: 2-[(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-17-(hexanoyloxy)-14-hydroxy-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 hexanoate

Database IDs

• PubChem SID: 164266081
• PubChem CID: 16403162

CALCULATED PROPERTIES

• Acid pKa: 12.469063
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.632304
• LogD (pH = 7.4): 6.6323004
• Log P: 6.632304
• Molar Refractivity: 157.6557 cm^3
• Polarizability: 61.978745 Å^3
• Polar Surface Area: 106.97 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds