![#21;3,4,5-TRI-[11-[2-(5-ACETAMIDO-3,5-DIDEOXY-2-THIO-D-GLYCERO-ALPHA-D-GALACTO-2-NONULO-PYRANOSID)-ACETAMIDO]-3,6,9-TRIOXAUNDECYLOXY]-BENZOIC-ACID](/api/spectrum/9yhoG7M35CQ/structure.png?h=300&w=458 "#21;3,4,5-TRI-[11-[2-(5-ACETAMIDO-3,5-DIDEOXY-2-THIO-D-GLYCERO-ALPHA-D-GALACTO-2-NONULO-PYRANOSID)-ACETAMIDO]-3,6,9-TRIOXAUNDECYLOXY]-BENZOIC-ACID")
| SpectraBase Compound ID | 2isL94N3CE6 |
|---|---|
| InChI | InChI=1S/C70H114N6O41S3/c1-39(80)74-54-43(83)30-68(65(97)98,115-61(54)57(92)46(86)33-77)118-36-51(89)71-4-7-103-10-13-106-16-19-109-22-25-112-49-28-42(64(95)96)29-50(113-26-23-110-20-17-107-14-11-104-8-5-72-52(90)37-119-69(66(99)100)31-44(84)55(75-40(2)81)62(116-69)58(93)47(87)34-78)60(49)114-27-24-111-21-18-108-15-12-105-9-6-73-53(91)38-120-70(67(101)102)32-45(85)56(76-41(3)82)63(117-70)59(94)48(88)35-79/h28-29,43-48,54-59,61-63,77-79,83-88,92-94H,4-27,30-38H2,1-3H3,(H,71,89)(H,72,90)(H,73,91)(H,74,80)(H,75,81)(H,76,82)(H,95,96)(H,97,98)(H,99,100)(H,101,102)/t43-,44-,45-,46+,47+,48+,54+,55+,56+,57+,58+,59+,61+,62+,63+,68-,69-,70-/m0/s1 |
| InChIKey | LCTKKZGKGPCGDM-FJAGFTPKSA-N |
| Mol Weight | 1791.9 g/mol |
| Molecular Formula | C70H114N6O41S3 |
| Exact Mass | 1790.618211 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9yhoG7M35CQ |
|---|---|
| Name | #21;3,4,5-TRI-[11-[2-(5-ACETAMIDO-3,5-DIDEOXY-2-THIO-D-GLYCERO-ALPHA-D-GALACTO-2-NONULO-PYRANOSID)-ACETAMIDO]-3,6,9-TRIOXAUNDECYLOXY]-BENZOIC-ACID |
| Compound Number | 22 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C70H114N6O41S3 |
| InChI | InChI=1S/C70H114N6O41S3/c1-39(80)74-54-43(83)30-68(65(97)98,115-61(54)57(92)46(86)33-77)118-36-51(89)71-4-7-103-10-13-106-16-19-109-22-25-112-49-28-42(64(95)96)29-50(113-26-23-110-20-17-107-14-11-104-8-5-72-52(90)37-119-69(66(99)100)31-44(84)55(75-40(2)81)62(116-69)58(93)47(87)34-78)60(49)114-27-24-111-21-18-108-15-12-105-9-6-73-53(91)38-120-70(67(101)102)32-45(85)56(76-41(3)82)63(117-70)59(94)48(88)35-79/h28-29,43-48,54-59,61-63,77-79,83-88,92-94H,4-27,30-38H2,1-3H3,(H,71,89)(H,72,90)(H,73,91)(H,74,80)(H,75,81)(H,76,82)(H,95,96)(H,97,98)(H,99,100)(H,101,102)/t43-,44-,45-,46+,47+,48+,54+,55+,56+,57+,58+,59+,61+,62+,63+,68-,69-,70-/m0/s1 |
| InChIKey | LCTKKZGKGPCGDM-FJAGFTPKSA-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 | 1791.871 g/mol |
| Solvent | CD3OD |
| Source File Reference | UWCP8055 |