7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-{2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}heptanamide

• ChemBase ID: 187274
• Molecular Formular: C36H57NO5
• Molecular Mass: 583.84148
• Monoisotopic Mass: 583.42367393
• SMILES: C1(c2ccc(cc2)OC)(CC(OCC1)(C)C)CCNC(=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)NCCC1(CCOC(C1)(C)C)c1ccc(cc1)OC)O
• InChI: InChI=1S/C36H57NO5/c1-5-6-9-12-30(38)19-15-28-16-22-33(39)32(28)13-10-7-8-11-14-34(40)37-25-23-36(24-26-42-35(2,3)27-36)29-17-20-31(41-4)21-18-29/h15,17-21,28,30,32,38H,5-14,16,22-27H2,1-4H3,(H,37,40)/b19-15+/t28-,30-,32+,36?/m0/s1
• InChIKey: FVPGGFBWLGKOKX-VLGSNCIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-{2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}heptanamide
• IUPAC Traditional name: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-{2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}heptanamide

Database IDs

• PubChem SID: 164243184
• PubChem CID: 16396779

CALCULATED PROPERTIES

• Acid pKa: 15.765389
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 6.9185143
• LogD (pH = 7.4): 6.9185157
• Log P: 6.9185157
• Molar Refractivity: 171.6607 cm^3
• Polarizability: 67.147514 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds