(3S)-14-{2-hydroxy-3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propoxy}-16-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione hydrochloride

• ChemBase ID: 192144
• Molecular Formular: C33H43ClN2O7
• Molecular Mass: 615.15672
• Monoisotopic Mass: 614.27587941
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(COc2cc(c3C(=O)O[C@H](CCCC(=O)CCC/C=C/c3c2)C)OC)O)cccc1=O.Cl
• Canonical SMILES: COc1cc(OCC(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)O)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/2.Cl
• InChI: InChI=1S/C33H42N2O7.ClH/c1-22-8-6-11-26(36)10-5-3-4-9-24-15-28(16-30(40-2)32(24)33(39)42-22)41-21-27(37)20-34-17-23-14-25(19-34)29-12-7-13-31(38)35(29)18-23;/h4,7,9,12-13,15-16,22-23,25,27,37H,3,5-6,8,10-11,14,17-21H2,1-2H3;1H/b9-4+;/t22-,23?,25?,27?;/m0./s1
• InChIKey: XJVSPWSZCDFBRY-WKKIXDJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-14-{2-hydroxy-3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propoxy}-16-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione hydrochloride
• IUPAC Traditional name: (3S)-14-{2-hydroxy-3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propoxy}-16-methoxy-3-methyl-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecine-1,7-dione hydrochloride

Database IDs

• PubChem SID: 164248054
• PubChem CID: 52993737

CALCULATED PROPERTIES

• Acid pKa: 14.079031
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.6082206
• LogD (pH = 7.4): 2.3804712
• Log P: 3.3172882
• Molar Refractivity: 163.5206 cm^3
• Polarizability: 62.02092 Å^3
• Polar Surface Area: 105.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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