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

• ChemBase ID: 183390
• Molecular Formular: C23H35NO8
• Molecular Mass: 453.5259
• Monoisotopic Mass: 453.23626709
• 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)CN1CCOCC1)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2CN2CCOCC2)C[C@H](C2[C@@]1(C)[C@@H](O)C[C@@H]2OC(=O)C)C
• InChI: InChI=1S/C23H35NO8/c1-12-9-16-19(15(22(28)32-16)11-24-5-7-29-8-6-24)21(31-14(3)26)23(4)18(27)10-17(20(12)23)30-13(2)25/h12,15-21,27H,5-11H2,1-4H3/t12-,15?,16+,17+,18+,19-,20?,21+,23-/m1/s1
• InChIKey: KVLRJOGIOLEIDD-BYLSYGAVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239300
• PubChem CID: 16395699

CALCULATED PROPERTIES

• Acid pKa: 14.531759
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6869775
• LogD (pH = 7.4): -0.30111402
• Log P: -0.14593203
• Molar Refractivity: 111.9766 cm^3
• Polarizability: 45.437813 Å^3
• Polar Surface Area: 111.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds