(2S,3R,4S,5S,6R)-2-{[(1S,12S,14S,15E,16R)-13-(4,6-dimethylpyridin-2-yl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 305817
• Molecular Formular: C31H37N3O6
• Molecular Mass: 547.64198
• Monoisotopic Mass: 547.26823592
• SMILES: c1ccc2c(c1)c1c([nH]2)[C@H]2N3[C@@H](C1)C([C@H](C2)/C(=C\C)/[C@H]3O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)c1nc(cc(c1)C)C
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2/C(=C/C)/[C@H]3C[C@@H]4N2[C@H](C3c2cc(C)cc(n2)C)Cc2c4[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C31H37N3O6/c1-4-16-18-11-23-26-19(17-7-5-6-8-20(17)33-26)12-22(25(18)21-10-14(2)9-15(3)32-21)34(23)30(16)40-31-29(38)28(37)27(36)24(13-35)39-31/h4-10,18,22-25,27-31,33,35-38H,11-13H2,1-3H3/b16-4+/t18-,22+,23+,24-,25?,27-,28+,29-,30-,31+/m1/s1
• InChIKey: UCCMUMCXKRGZPN-LEPJVDAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-{[(1S,12S,14S,15E,16R)-13-(4,6-dimethylpyridin-2-yl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraen-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-{[(1S,12S,14S,15E,16R)-13-(4,6-dimethylpyridin-2-yl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraen-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Rauvotetraphylline B

Database IDs

• CAS Number: 1422506-50-0

CALCULATED PROPERTIES

• Acid pKa: 12.207936
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.8878622
• LogD (pH = 7.4): 2.2306416
• Log P: 2.2372696
• Molar Refractivity: 148.03 cm^3
• Polarizability: 59.295372 Å^3
• Polar Surface Area: 131.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder