(1S,2S,5S,7S,10R,11S,14R,15R)-2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl nitrate

• ChemBase ID: 210322
• Molecular Formular: C23H31NO8
• Molecular Mass: 449.49414
• Monoisotopic Mass: 449.20496696
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](O[N+](=O)[O-])CC3)(CC[C@@H]12)O)C=O)C)O
• Canonical SMILES: O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[N+](=O)[O-]
• InChI: InChI=1S/C23H31NO8/c1-20-6-3-17-18(23(20,28)9-5-16(20)14-10-19(26)31-12-14)4-8-22(27)11-15(32-24(29)30)2-7-21(17,22)13-25/h10,13,15-18,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1
• InChIKey: LURMPNRKWFDKMB-HZXDTFASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7S,10R,11S,14R,15R)-2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl nitrate
• IUPAC Traditional name: (1S,2S,5S,7S,10R,11S,14R,15R)-2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl nitrate

Database IDs

• PubChem SID: 164266232
• PubChem CID: 16403233

CALCULATED PROPERTIES

• Acid pKa: 7.1826363
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.7843709
• LogD (pH = 7.4): 1.3709391
• Log P: 1.7932887
• Molar Refractivity: 112.6109 cm^3
• Polarizability: 44.03952 Å^3
• Polar Surface Area: 138.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds