7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)heptanamide

• ChemBase ID: 188724
• Molecular Formular: C25H43NO5S
• Molecular Mass: 469.67762
• Monoisotopic Mass: 469.28619448
• SMILES: S1(=O)(=O)CC(NC(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@H](O)CCCCC)(CC1)C
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NC1(C)CCS(=O)(=O)C1)O
• InChI: InChI=1S/C25H43NO5S/c1-3-4-7-10-21(27)15-13-20-14-16-23(28)22(20)11-8-5-6-9-12-24(29)26-25(2)17-18-32(30,31)19-25/h13,15,20-22,27H,3-12,14,16-19H2,1-2H3,(H,26,29)/b15-13+/t20-,21+,22+,25?/m0/s1
• InChIKey: NYPCRFHMHFKWCV-IGKZFRBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)heptanamide
• IUPAC Traditional name: 7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)heptanamide

Database IDs

• PubChem SID: 164244634
• PubChem CID: 16397171

CALCULATED PROPERTIES

• Acid pKa: 15.0881
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2174397
• LogD (pH = 7.4): 3.2174428
• Log P: 3.2174428
• Molar Refractivity: 128.7881 cm^3
• Polarizability: 51.16183 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds