![#20;3,4,5-TRI-[8-[2-(5-ACETAMIDO-3,5-DIDEOXY-2-THIO-D-GLYCERO-ALPHA-D-GALACTO-2-NONULO-PYRANOSID)-ACETAMIDO]-3,6-DIOXAOCTYLOXY]-BENZOIC-ACID](/api/spectrum/9xMUYrwC8kQ/structure.png?h=300&w=458 "#20;3,4,5-TRI-[8-[2-(5-ACETAMIDO-3,5-DIDEOXY-2-THIO-D-GLYCERO-ALPHA-D-GALACTO-2-NONULO-PYRANOSID)-ACETAMIDO]-3,6-DIOXAOCTYLOXY]-BENZOIC-ACID")
| SpectraBase Compound ID | 7dUHflN2uJy |
|---|---|
| InChI | InChI=1S/C64H102N6O38S3/c1-33(74)68-48-37(77)24-62(59(91)92,106-55(48)51(86)40(80)27-71)109-30-45(83)65-4-7-97-10-13-100-16-19-103-43-22-36(58(89)90)23-44(104-20-17-101-14-11-98-8-5-66-46(84)31-110-63(60(93)94)25-38(78)49(69-34(2)75)56(107-63)52(87)41(81)28-72)54(43)105-21-18-102-15-12-99-9-6-67-47(85)32-111-64(61(95)96)26-39(79)50(70-35(3)76)57(108-64)53(88)42(82)29-73/h22-23,37-42,48-53,55-57,71-73,77-82,86-88H,4-21,24-32H2,1-3H3,(H,65,83)(H,66,84)(H,67,85)(H,68,74)(H,69,75)(H,70,76)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/t37-,38-,39-,40+,41+,42+,48+,49+,50+,51+,52+,53+,55+,56+,57+,62-,63-,64-/m0/s1 |
| InChIKey | ORYAPCYYUPDDAF-LOGJWMPGSA-N |
| Mol Weight | 1659.7 g/mol |
| Molecular Formula | C64H102N6O38S3 |
| Exact Mass | 1658.539566 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9xMUYrwC8kQ |
|---|---|
| Name | #20;3,4,5-TRI-[8-[2-(5-ACETAMIDO-3,5-DIDEOXY-2-THIO-D-GLYCERO-ALPHA-D-GALACTO-2-NONULO-PYRANOSID)-ACETAMIDO]-3,6-DIOXAOCTYLOXY]-BENZOIC-ACID |
| Compound Number | 21 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C64H102N6O38S3 |
| InChI | InChI=1S/C64H102N6O38S3/c1-33(74)68-48-37(77)24-62(59(91)92,106-55(48)51(86)40(80)27-71)109-30-45(83)65-4-7-97-10-13-100-16-19-103-43-22-36(58(89)90)23-44(104-20-17-101-14-11-98-8-5-66-46(84)31-110-63(60(93)94)25-38(78)49(69-34(2)75)56(107-63)52(87)41(81)28-72)54(43)105-21-18-102-15-12-99-9-6-67-47(85)32-111-64(61(95)96)26-39(79)50(70-35(3)76)57(108-64)53(88)42(82)29-73/h22-23,37-42,48-53,55-57,71-73,77-82,86-88H,4-21,24-32H2,1-3H3,(H,65,83)(H,66,84)(H,67,85)(H,68,74)(H,69,75)(H,70,76)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/t37-,38-,39-,40+,41+,42+,48+,49+,50+,51+,52+,53+,55+,56+,57+,62-,63-,64-/m0/s1 |
| InChIKey | ORYAPCYYUPDDAF-LOGJWMPGSA-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 | 1659.711 g/mol |
| Solvent | CD3OD |
| Source File Reference | UWCP8054 |