1,3-bis(nitrooxy)propan-2-yl 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoate

• ChemBase ID: 186447
• Molecular Formular: C23H38N2O10
• Molecular Mass: 502.55522
• Monoisotopic Mass: 502.25264543
• SMILES: [N+](=O)([O-])OCC(OC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)CCCCC)CO[N+](=O)[O-]
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])O
• InChI: InChI=1S/C23H38N2O10/c1-2-3-6-9-19(26)14-12-18-13-15-22(27)21(18)10-7-4-5-8-11-23(28)35-20(16-33-24(29)30)17-34-25(31)32/h12,14,18-21,26H,2-11,13,15-17H2,1H3/b14-12+/t18-,19-,21+/m0/s1
• InChIKey: DMARTWZICBDIDE-RYDQIBRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(nitrooxy)propan-2-yl 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoate
• IUPAC Traditional name: 1,3-bis(nitrooxy)propan-2-yl 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoate

Database IDs

• PubChem SID: 164242357
• PubChem CID: 16396586

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 5.415409
• LogD (pH = 7.4): 5.4154096
• Log P: 5.4154096
• Molar Refractivity: 127.2919 cm^3
• Polarizability: 48.98489 Å^3
• Polar Surface Area: 173.7 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds