1-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-7-[(1R,5R)-2-(hydroxyimino)-5-[(3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptan-1-one

• ChemBase ID: 187432
• Molecular Formular: C32H50N2O5
• Molecular Mass: 542.7498
• Monoisotopic Mass: 542.37197271
• SMILES: N1([C@H](c2c(cc(c(c2)OC)OC)CC1)C)C(=O)CCCCCC[C@H]1/C(=N/O)/CC[C@@H]1C=C[C@@H](O)CCCCC
• Canonical SMILES: CCCCC[C@@H](C=C[C@H]1CC/C(=N\O)/[C@@H]1CCCCCCC(=O)N1CCc2c([C@@H]1C)cc(c(c2)OC)OC)O
• InChI: InChI=1S/C32H50N2O5/c1-5-6-9-12-26(35)17-15-24-16-18-29(33-37)27(24)13-10-7-8-11-14-32(36)34-20-19-25-21-30(38-3)31(39-4)22-28(25)23(34)2/h15,17,21-24,26-27,35,37H,5-14,16,18-20H2,1-4H3/t23-,24-,26-,27+/m0/s1
• InChIKey: NJLBVNFDQAWROZ-LTMODKEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-7-[(1R,5R)-2-(hydroxyimino)-5-[(3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptan-1-one
• IUPAC Traditional name: 1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-7-[(1R,5R)-2-(hydroxyimino)-5-[(3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptan-1-one

Database IDs

• PubChem SID: 164243342
• PubChem CID: 71753111

CALCULATED PROPERTIES

• Acid pKa: 11.433287
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 6.2553906
• LogD (pH = 7.4): 6.255491
• Log P: 6.2555327
• Molar Refractivity: 157.5847 cm^3
• Polarizability: 61.10438 Å^3
• Polar Surface Area: 91.59 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Z/E Diastereomers
• Classification: Rare Derivatives of Natural Compounds