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

• ChemBase ID: 186896
• Molecular Formular: C23H33NO6
• Molecular Mass: 419.51122
• Monoisotopic Mass: 419.23078778
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@H](C[C@@H](O[N+](=O)[O-])CC3)CC[C@@H]12)C)C)O
• Canonical SMILES: O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[N+](=O)[O-])O
• InChI: InChI=1S/C23H33NO6/c1-21-8-5-16(30-24(27)28)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)29-13-14/h11,15-19,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
• InChIKey: BWUSBASZYFDEMR-CESUGQOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-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,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-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: 164242806
• PubChem CID: 11873406

CALCULATED PROPERTIES

• Acid pKa: 7.1826363
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9833896
• LogD (pH = 7.4): 3.5699565
• Log P: 3.9923062
• Molar Refractivity: 110.3346 cm^3
• Polarizability: 43.248188 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds