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

• ChemBase ID: 211076
• Molecular Formular: C32H30Cl4O5
• Molecular Mass: 636.3896
• Monoisotopic Mass: 634.08473478
• SMILES: C1(=O)c2c(cc(cc2/C=C/CCCC(=O)CCC[C@@H](O1)C)OCc1cc(c(cc1)Cl)Cl)OCc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3ccc(c(c3)Cl)Cl)cc(c2C(=O)O[C@H](CCC1)C)OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C32H30Cl4O5/c1-20-6-5-9-24(37)8-4-2-3-7-23-16-25(39-18-21-10-12-26(33)28(35)14-21)17-30(31(23)32(38)41-20)40-19-22-11-13-27(34)29(36)15-22/h3,7,10-17,20H,2,4-6,8-9,18-19H2,1H3/b7-3+/t20-/m0/s1
• InChIKey: BMPSEXFJKPKTJR-BEGIUABZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266986
• PubChem CID: 24280826

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 9.881079
• LogD (pH = 7.4): 9.881079
• Log P: 9.881079
• Molar Refractivity: 165.7485 cm^3
• Polarizability: 64.13201 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