(3S,7E)-7-(hydroxyimino)-14,16-dimethoxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one

• ChemBase ID: 184177
• Molecular Formular: C20H29NO5
• Molecular Mass: 363.44796
• Monoisotopic Mass: 363.20457303
• SMILES: C1(=O)c2c(cc(cc2CCCCC/C(=N\O)/CCC[C@@H](O1)C)OC)OC
• Canonical SMILES: O/N=C/1\CCCCCc2cc(OC)cc(c2C(=O)O[C@H](CCC1)C)OC
• InChI: InChI=1S/C20H29NO5/c1-14-8-7-11-16(21-23)10-6-4-5-9-15-12-17(24-2)13-18(25-3)19(15)20(22)26-14/h12-14,23H,4-11H2,1-3H3/b21-16+/t14-/m0/s1
• InChIKey: QMUJDFDWPWITAS-IKBYJFNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7E)-7-(hydroxyimino)-14,16-dimethoxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one
• IUPAC Traditional name: (3S,7E)-7-(hydroxyimino)-14,16-dimethoxy-3-methyl-4,5,6,8,9,10,11,12-octahydro-3H-2-benzoxacyclotetradecin-1-one

Database IDs

• PubChem SID: 164240087
• PubChem CID: 9691830

CALCULATED PROPERTIES

• Acid pKa: 10.941905
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.304591
• LogD (pH = 7.4): 4.30453
• Log P: 4.304655
• Molar Refractivity: 100.0092 cm^3
• Polarizability: 38.830673 Å^3
• Polar Surface Area: 77.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds