(3S)-16-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-14-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione hydrochloride

• ChemBase ID: 199277
• Molecular Formular: C25H38ClNO6
• Molecular Mass: 484.02532
• Monoisotopic Mass: 483.23876562
• SMILES: C1(=O)c2c(cc(cc2/C=C/CCCC(=O)CCC[C@@H](O1)C)OC)OCC(CNC(C)C)O.Cl
• Canonical SMILES: COc1cc(OCC(CNC(C)C)O)c2c(c1)/C=C/CCCC(=O)CCC[C@@H](OC2=O)C.Cl
• InChI: InChI=1S/C25H37NO6.ClH/c1-17(2)26-15-21(28)16-31-23-14-22(30-4)13-19-10-6-5-7-11-20(27)12-8-9-18(3)32-25(29)24(19)23;/h6,10,13-14,17-18,21,26,28H,5,7-9,11-12,15-16H2,1-4H3;1H/b10-6+;/t18-,21?;/m0./s1
• InChIKey: CYXKSEZIHQGZJC-ZRCQVWRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-16-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-14-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione hydrochloride
• IUPAC Traditional name: (3S)-16-[2-hydroxy-3-(isopropylamino)propoxy]-14-methoxy-3-methyl-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecine-1,7-dione hydrochloride

Database IDs

• PubChem SID: 164255187
• PubChem CID: 52993865

CALCULATED PROPERTIES

• Acid pKa: 14.087921
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.60136664
• LogD (pH = 7.4): 1.5693598
• Log P: 3.7945983
• Molar Refractivity: 125.1584 cm^3
• Polarizability: 48.738605 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds