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

• ChemBase ID: 186512
• Molecular Formular: C23H39N3O10
• Molecular Mass: 517.56986
• Monoisotopic Mass: 517.26354446
• SMILES: [N+](=O)([O-])OCC(OC(=O)CCCCCC[C@H]1/C(=N\O)/CC[C@@H]1/C=C/[C@@H](O)CCCCC)CO[N+](=O)[O-]
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CC/C(=N/O)/[C@@H]1CCCCCCC(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])O
• InChI: InChI=1S/C23H39N3O10/c1-2-3-6-9-19(27)14-12-18-13-15-22(24-29)21(18)10-7-4-5-8-11-23(28)36-20(16-34-25(30)31)17-35-26(32)33/h12,14,18-21,27,29H,2-11,13,15-17H2,1H3/b14-12+,24-22?/t18-,19-,21+/m0/s1
• InChIKey: JRHOQLWXJMCTOG-OENMCFPWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242422
• PubChem CID: 16396601

CALCULATED PROPERTIES

• Acid pKa: 11.433287
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 5.4247665
• LogD (pH = 7.4): 5.4248476
• Log P: 5.424889
• Molar Refractivity: 131.1136 cm^3
• Polarizability: 50.344734 Å^3
• Polar Surface Area: 189.22 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds