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

• ChemBase ID: 194704
• Molecular Formular: C26H34ClNO4
• Molecular Mass: 460.00546
• Monoisotopic Mass: 459.21763625
• SMILES: C1(=O)c2c(cc(cc2O)O)/C=C/CCC[C@H](NCCc2ccccc2)CCC[C@@H](O1)C.Cl
• Canonical SMILES: C[C@H]1CCC[C@H](CCC/C=C/c2c(C(=O)O1)c(O)cc(c2)O)NCCc1ccccc1.Cl
• InChI: InChI=1S/C26H33NO4.ClH/c1-19-9-8-14-22(27-16-15-20-10-4-2-5-11-20)13-7-3-6-12-21-17-23(28)18-24(29)25(21)26(30)31-19;/h2,4-6,10-12,17-19,22,27-29H,3,7-9,13-16H2,1H3;1H/b12-6+;/t19-,22-;/m0./s1
• InChIKey: DYERRKCENAHDIZ-RDDBPREBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250614
• PubChem CID: 52993806

CALCULATED PROPERTIES

• Acid pKa: 8.534006
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3221397
• LogD (pH = 7.4): 4.332076
• Log P: 5.314007
• Molar Refractivity: 125.1673 cm^3
• Polarizability: 48.210346 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds