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

• ChemBase ID: 194567
• Molecular Formular: C23H32N2O10
• Molecular Mass: 496.50758
• Monoisotopic Mass: 496.20569523
• SMILES: [C@@]12([C@@](C[C@@H](O[N+](=O)[O-])CC2)(CC[C@H]2[C@@]3([C@@]([C@@H](C4=CC(=O)OC4)CC3)(CC[C@H]12)C)O)O)CO[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)OC[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/C23H32N2O10/c1-20-6-3-17-18(23(20,28)9-5-16(20)14-10-19(26)33-12-14)4-8-22(27)11-15(35-25(31)32)2-7-21(17,22)13-34-24(29)30/h10,15-18,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1
• InChIKey: CHJQNSQIFMQVEP-HZXDTFASSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250477
• PubChem CID: 16398340

CALCULATED PROPERTIES

• Acid pKa: 7.1826363
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 2.3954763
• LogD (pH = 7.4): 1.9820431
• Log P: 2.4043927
• Molar Refractivity: 120.2878 cm^3
• Polarizability: 46.700733 Å^3
• Polar Surface Area: 176.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds