(3aR,4aS,8aR,9aR)-8a-methyl-3-{[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl}-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 182120
• Molecular Formular: C22H37NO7
• Molecular Mass: 427.53168
• Monoisotopic Mass: 427.25700253
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN(CC(C(C(C(O)CO)O)O)O)C
• Canonical SMILES: OCC(C(C(C(CN(CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C)C)O)O)O)O
• InChI: InChI=1S/C22H37NO7/c1-12-5-4-6-22(2)8-18-13(7-15(12)22)14(21(29)30-18)9-23(3)10-16(25)19(27)20(28)17(26)11-24/h13-20,24-28H,1,4-11H2,2-3H3/t13-,14?,15+,16?,17?,18-,19?,20?,22-/m1/s1
• InChIKey: OLTZZXRGVSYTGW-PWLIJCTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aS,8aR,9aR)-8a-methyl-3-{[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl}-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,4aS,8aR,9aR)-8a-methyl-3-{[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl}-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164238030
• PubChem CID: 16395361

CALCULATED PROPERTIES

• Acid pKa: 12.648773
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.5702567
• LogD (pH = 7.4): -1.8559753
• Log P: -0.56714576
• Molar Refractivity: 110.0378 cm^3
• Polarizability: 44.282085 Å^3
• Polar Surface Area: 130.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds