(2R,3R)-2-{7-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-7-oxoheptyl}-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one

• ChemBase ID: 186520
• Molecular Formular: C32H49NO5
• Molecular Mass: 527.73516
• Monoisotopic Mass: 527.36107367
• SMILES: N1([C@H](c2c(cc(c(c2)OC)OC)CC1)C)C(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)CCCCC
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCc2c([C@@H]1C)cc(c(c2)OC)OC)O
• InChI: InChI=1S/C32H49NO5/c1-5-6-9-12-26(34)17-15-24-16-18-29(35)27(24)13-10-7-8-11-14-32(36)33-20-19-25-21-30(37-3)31(38-4)22-28(25)23(33)2/h15,17,21-24,26-27,34H,5-14,16,18-20H2,1-4H3/b17-15+/t23-,24-,26-,27+/m0/s1
• InChIKey: AKAACFHBNHSZMY-SDOLZFIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-{7-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-7-oxoheptyl}-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one
• IUPAC Traditional name: (2R,3R)-2-{7-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-7-oxoheptyl}-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one

Database IDs

• PubChem SID: 164242430
• PubChem CID: 16396604

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.2460513
• LogD (pH = 7.4): 6.2460527
• Log P: 6.2460527
• Molar Refractivity: 153.763 cm^3
• Polarizability: 59.75753 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds