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

• ChemBase ID: 209444
• Molecular Formular: C23H31NO7
• Molecular Mass: 433.49474
• Monoisotopic Mass: 433.21005234
• 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=O)C)O
• Canonical SMILES: O=C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[N+](=O)[O-]
• InChI: InChI=1S/C23H31NO7/c1-21-7-5-18-19(23(21,27)9-6-17(21)14-10-20(26)30-12-14)3-2-15-11-16(31-24(28)29)4-8-22(15,18)13-25/h10,13,15-19,27H,2-9,11-12H2,1H3/t15-,16+,17-,18+,19-,21-,22-,23+/m1/s1
• InChIKey: RJAUVGPQRJIERL-NNNAONFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,7R,10R,11S,14R,15R)-2-formyl-11-hydroxy-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,2R,5S,7R,10R,11S,14R,15R)-2-formyl-11-hydroxy-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: 164265354
• PubChem CID: 16402781

CALCULATED PROPERTIES

• Acid pKa: 7.1826363
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0164652
• LogD (pH = 7.4): 2.603033
• Log P: 3.0253825
• Molar Refractivity: 111.1264 cm^3
• Polarizability: 43.369373 Å^3
• Polar Surface Area: 118.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds