(3S)-14,16-bis[(2-chloro-6-fluorophenyl)methoxy]-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

• ChemBase ID: 213345
• Molecular Formular: C32H30Cl2F2O5
• Molecular Mass: 603.4804064
• Monoisotopic Mass: 602.14383586
• SMILES: C1(=O)c2c(cc(cc2/C=C/CCCC(=O)CCC[C@@H](O1)C)OCc1c(Cl)cccc1F)OCc1c(Cl)cccc1F
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3c(F)cccc3Cl)cc(c2C(=O)O[C@H](CCC1)C)OCc1c(F)cccc1Cl
• InChI: InChI=1S/C32H30Cl2F2O5/c1-20-8-5-11-22(37)10-4-2-3-9-21-16-23(39-18-24-26(33)12-6-14-28(24)35)17-30(31(21)32(38)41-20)40-19-25-27(34)13-7-15-29(25)36/h3,6-7,9,12-17,20H,2,4-5,8,10-11,18-19H2,1H3/b9-3+/t20-/m0/s1
• InChIKey: RNSINQOJPZZUEQ-UTJZZEGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-14,16-bis[(2-chloro-6-fluorophenyl)methoxy]-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione
• IUPAC Traditional name: (3S)-14,16-bis[(2-chloro-6-fluorophenyl)methoxy]-3-methyl-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecine-1,7-dione

Database IDs

• PubChem SID: 164269255
• PubChem CID: 24280834

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.958393
• LogD (pH = 7.4): 8.958393
• Log P: 8.958393
• Molar Refractivity: 156.5717 cm^3
• Polarizability: 59.70595 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds