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

• ChemBase ID: 208993
• Molecular Formular: C22H35NO6
• Molecular Mass: 409.5164
• Monoisotopic Mass: 409.24643785
• 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)CN1CCCCC1)O)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@H]([C@@]2(C1[C@H](C)C[C@H]1[C@H]([C@@H]2O)C(C(=O)O1)CN1CCCCC1)C)O
• InChI: InChI=1S/C22H35NO6/c1-12-9-15-18(14(21(27)29-15)11-23-7-5-4-6-8-23)20(26)22(3)17(25)10-16(19(12)22)28-13(2)24/h12,14-20,25-26H,4-11H2,1-3H3/t12-,14?,15+,16+,17+,18-,19?,20+,22-/m1/s1
• InChIKey: VHWHLUAIVKKCCK-UNSLSLFFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264903
• PubChem CID: 16402537

CALCULATED PROPERTIES

• Acid pKa: 14.093237
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6650794
• LogD (pH = 7.4): -1.0274063
• Log P: 0.48180914
• Molar Refractivity: 105.8926 cm^3
• Polarizability: 42.685783 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds