(3aR,4S,4aS,5S,7S,8R,9aS)-7-(acetyloxy)-3-(azepan-1-ylmethyl)-5-hydroxy-4a,8-dimethyl-2-oxo-dodecahydroazuleno[6,5-b]furan-4-yl acetate

• ChemBase ID: 209616
• Molecular Formular: C25H39NO7
• Molecular Mass: 465.57966
• Monoisotopic Mass: 465.27265259
• SMILES: [C@@]12([C@H]([C@@H]3C(C(=O)O[C@H]3C[C@H](C1[C@H](C[C@@H]2O)OC(=O)C)C)CN1CCCCCC1)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2CN2CCCCCC2)C[C@H](C2[C@@]1(C)[C@@H](O)C[C@@H]2OC(=O)C)C
• InChI: InChI=1S/C25H39NO7/c1-14-11-18-21(17(24(30)33-18)13-26-9-7-5-6-8-10-26)23(32-16(3)28)25(4)20(29)12-19(22(14)25)31-15(2)27/h14,17-23,29H,5-13H2,1-4H3/t14-,17?,18+,19+,20+,21-,22?,23+,25-/m1/s1
• InChIKey: NBSGWPHGOSGHFG-INEOUFOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4S,4aS,5S,7S,8R,9aS)-7-(acetyloxy)-3-(azepan-1-ylmethyl)-5-hydroxy-4a,8-dimethyl-2-oxo-dodecahydroazuleno[6,5-b]furan-4-yl acetate
• IUPAC Traditional name: (3aR,4S,4aS,5S,7S,8R,9aS)-7-(acetyloxy)-3-(azepan-1-ylmethyl)-5-hydroxy-4a,8-dimethyl-2-oxo-decahydroazuleno[6,5-b]furan-4-yl acetate

Database IDs

• PubChem SID: 164265526
• PubChem CID: 16402869

CALCULATED PROPERTIES

• Acid pKa: 14.531765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.046005
• LogD (pH = 7.4): -0.8616331
• Log P: 1.3675032
• Molar Refractivity: 119.6451 cm^3
• Polarizability: 48.367466 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds