(2S,4R,5S,6S,7R)-5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-11-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-3,8-dioxatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-9-one

• ChemBase ID: 226599
• Molecular Formular: C25H35NO9
• Molecular Mass: 493.5467
• Monoisotopic Mass: 493.23118171
• SMILES: c12c(c(c(c(c2O)OC)O)CN2C3CC(C2)(CC(C3)(C)C)C)C(=O)O[C@H]2[C@H]1O[C@@H]([C@H]([C@@H]2O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1CN1CC2(CC1CC(C2)(C)C)C)O)OC
• InChI: InChI=1S/C25H35NO9/c1-24(2)5-11-6-25(3,9-24)10-26(11)7-12-14-15(18(30)21(33-4)16(12)28)20-22(35-23(14)32)19(31)17(29)13(8-27)34-20/h11,13,17,19-20,22,27-31H,5-10H2,1-4H3/t11?,13-,17-,19+,20+,22-,25?/m1/s1
• InChIKey: WJUHXOKEYUJCMF-WMRHRACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R,5S,6S,7R)-5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-11-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-3,8-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-9-one
• IUPAC Traditional name: (2S,4R,5S,6S,7R)-5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-11-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-3,8-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-9-one

Database IDs

• PubChem SID: 164282509
• PubChem CID: 71753759

CALCULATED PROPERTIES

• Acid pKa: 7.5906115
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -1.9329492
• LogD (pH = 7.4): -0.35948005
• Log P: -0.12467242
• Molar Refractivity: 124.483 cm^3
• Polarizability: 49.23045 Å^3
• Polar Surface Area: 149.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds