![#17;METHYL-3,4,5-TRI-[8-[2-(METHYL-5-ACETAMIDO-4,7,8,9-TETRA-O-ACETYL-3,5-DIDEOXY-2-THIO-D-GLYCERO-ALPHA-D-GALACTO-2-NONULO-PYRANOSID)-ACETAMIDO]-3,6-DIOXAOCTY](/api/spectrum/1xiSNxPeBTs/structure.png?h=300&w=458 "#17;METHYL-3,4,5-TRI-[8-[2-(METHYL-5-ACETAMIDO-4,7,8,9-TETRA-O-ACETYL-3,5-DIDEOXY-2-THIO-D-GLYCERO-ALPHA-D-GALACTO-2-NONULO-PYRANOSID)-ACETAMIDO]-3,6-DIOXAOCTY")
| SpectraBase Compound ID | G8hgtky5WGb |
|---|---|
| InChI | InChI=1S/C92H134N6O50S3/c1-49(99)96-76-67(137-55(7)105)40-90(87(118)122-17,146-83(76)80(143-61(13)111)70(140-58(10)108)43-134-52(4)102)149-46-73(114)93-20-23-125-26-29-128-32-35-131-65-38-64(86(117)121-16)39-66(132-36-33-129-30-27-126-24-21-94-74(115)47-150-91(88(119)123-18)41-68(138-56(8)106)77(97-50(2)100)84(147-91)81(144-62(14)112)71(141-59(11)109)44-135-53(5)103)79(65)133-37-34-130-31-28-127-25-22-95-75(116)48-151-92(89(120)124-19)42-69(139-57(9)107)78(98-51(3)101)85(148-92)82(145-63(15)113)72(142-60(12)110)45-136-54(6)104/h38-39,67-72,76-78,80-85H,20-37,40-48H2,1-19H3,(H,93,114)(H,94,115)(H,95,116)(H,96,99)(H,97,100)(H,98,101)/t67-,68+,69-,70-,71-,72-,76+,77-,78+,80+,81-,82+,83+,84-,85+,90-,91+,92-/m1/s1 |
| InChIKey | IYVLURAUVWMXPL-IOHLUFDYSA-N |
| Mol Weight | 2220.3 g/mol |
| Molecular Formula | C92H134N6O50S3 |
| Exact Mass | 2218.728943 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1xiSNxPeBTs |
|---|---|
| Name | #17;METHYL-3,4,5-TRI-[8-[2-(METHYL-5-ACETAMIDO-4,7,8,9-TETRA-O-ACETYL-3,5-DIDEOXY-2-THIO-D-GLYCERO-ALPHA-D-GALACTO-2-NONULO-PYRANOSID)-ACETAMIDO]-3,6-DIOXAOCTY |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C92H134N6O50S3 |
| InChI | InChI=1S/C92H134N6O50S3/c1-49(99)96-76-67(137-55(7)105)40-90(87(118)122-17,146-83(76)80(143-61(13)111)70(140-58(10)108)43-134-52(4)102)149-46-73(114)93-20-23-125-26-29-128-32-35-131-65-38-64(86(117)121-16)39-66(132-36-33-129-30-27-126-24-21-94-74(115)47-150-91(88(119)123-18)41-68(138-56(8)106)77(97-50(2)100)84(147-91)81(144-62(14)112)71(141-59(11)109)44-135-53(5)103)79(65)133-37-34-130-31-28-127-25-22-95-75(116)48-151-92(89(120)124-19)42-69(139-57(9)107)78(98-51(3)101)85(148-92)82(145-63(15)113)72(142-60(12)110)45-136-54(6)104/h38-39,67-72,76-78,80-85H,20-37,40-48H2,1-19H3,(H,93,114)(H,94,115)(H,95,116)(H,96,99)(H,97,100)(H,98,101)/t67-,68+,69-,70-,71-,72-,76+,77-,78+,80+,81-,82+,83+,84-,85+,90-,91+,92-/m1/s1 |
| InChIKey | IYVLURAUVWMXPL-IOHLUFDYSA-N |
| Literature Reference Author | S.J.MEUNIER,Q.WU,S.N.WANG,R.ROY |
| Literature Reference Citation | CAN.J.CHEM.,75,1472(1997) |
| Literature Reference DOI | 10.1139/v97-177 |
| Molecular Weight | 2220.266 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWCP8051 |