(1S,13S)-1,13-Dimethyl-10-(3-methyl-2-buten-1-yl)-10-azatricyclo[7.3.1.0^2,7]trideca-2,4,6-trien-4-yl beta-D-glucopyranosiduronic acid
[CAS# 54763-91-6]

Identification

• Name: (1S,13S)-1,13-Dimethyl-10-(3-methyl-2-buten-1-yl)-10-azatricyclo[7.3.1.0^2,7]trideca-2,4,6-trien-4-yl beta-D-glucopyranosiduronic acid
• Synonyms: Pentazocine glucuronide; β-D-Glucopyranosiduronic acid, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocin-8-yl, (2α,6α,11S*)-
• Molecular Formula: C₂₅H₃₅NO₇
• Molecular Weight: 461.55
• CAS Registry Number: 54763-91-6
• SMILES: O=C(O)[C@H]4O[C@@H](Oc1ccc3c(c1)[C@]2(C)[C@H](C)C(N(C\C=C(/C)C)CC2)C3)[C@H](O)[C@@H](O)[C@@H]4O
• InChI: 1S/C25H35NO7/c1-13(2)7-9-26-10-8-25(4)14(3)18(26)11-15-5-6-16(12-17(15)25)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h5-7,12,14,18-22,24,27-29H,8-11H2,1-4H3,(H,30,31)/t14-,18?,19+,20+,21-,22+,24-,25+/m1/s1
• InChIKey: ULCOPPYWWFWQCJ-CZEZGIFXSA-N

Properties

• Density: 1.291g/cm³ (Cal.)
• Boiling point: 651.244°C at 760 mmHg (Cal.)
• Flash point: 347.66°C (Cal.)