(3S)-14-hydroxy-16-methoxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecine-1,7-dione

• ChemBase ID: 211695
• Molecular Formular: C19H26O5
• Molecular Mass: 334.40674
• Monoisotopic Mass: 334.17802393
• SMILES: C1(=O)c2c(cc(cc2CCCCCC(=O)CCC[C@@H](O1)C)O)OC
• Canonical SMILES: COc1cc(O)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCCCC2
• InChI: InChI=1S/C19H26O5/c1-13-7-6-10-15(20)9-5-3-4-8-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h11-13,21H,3-10H2,1-2H3/t13-/m0/s1
• InChIKey: NPFXDKRGVBMMSL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-14-hydroxy-16-methoxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecine-1,7-dione
• IUPAC Traditional name: (3S)-14-hydroxy-16-methoxy-3-methyl-4,5,6,8,9,10,11,12-octahydro-3H-2-benzoxacyclotetradecine-1,7-dione

Database IDs

• PubChem SID: 164267605
• PubChem CID: 7094392

CALCULATED PROPERTIES

• Acid pKa: 8.641359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.14897
• LogD (pH = 7.4): 4.125231
• Log P: 4.1492815
• Molar Refractivity: 91.7052 cm^3
• Polarizability: 35.57058 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds