(3S)-14,16-dimethoxy-3-methyl-7-[(2-phenylethyl)amino]-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one

• ChemBase ID: 214876
• Molecular Formular: C28H37NO4
• Molecular Mass: 451.59768
• Monoisotopic Mass: 451.27225867
• SMILES: C1(=O)c2c(cc(cc2OC)OC)/C=C/CCCC(NCCc2ccccc2)CCC[C@@H](O1)C
• Canonical SMILES: COc1cc2/C=C/CCCC(CCC[C@@H](OC(=O)c2c(c1)OC)C)NCCc1ccccc1
• InChI: InChI=1S/C28H37NO4/c1-21-11-10-16-24(29-18-17-22-12-6-4-7-13-22)15-9-5-8-14-23-19-25(31-2)20-26(32-3)27(23)28(30)33-21/h4,6-8,12-14,19-21,24,29H,5,9-11,15-18H2,1-3H3/b14-8+/t21-,24?/m0/s1
• InChIKey: KMRHQMFLUGSDOX-OHLVZALKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-14,16-dimethoxy-3-methyl-7-[(2-phenylethyl)amino]-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
• IUPAC Traditional name: (3S)-14,16-dimethoxy-3-methyl-7-[(2-phenylethyl)amino]-3,4,5,6,7,8,9,10-octahydro-2-benzoxacyclotetradecin-1-one

Database IDs

• PubChem SID: 164270786
• PubChem CID: 16405541

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9112003
• LogD (pH = 7.4): 3.2259266
• Log P: 6.147286
• Molar Refractivity: 134.1319 cm^3
• Polarizability: 52.044052 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds