![#19;METHYL-3,4,5-TRI-[11-[2-(METHYL-5-ACETAMIDO-3,5-DIDEOXY-2-THIO-D-GLYCERO-ALPHA-D-GALACTO-2-NONULO-PYRANOSID)-ACETAMIDO]-3,6,9-TRIOXAUNDECYLOXY]-BENZOATE;CO](/api/spectrum/5aAoKPDnw9F/structure.png?h=300&w=458 "#19;METHYL-3,4,5-TRI-[11-[2-(METHYL-5-ACETAMIDO-3,5-DIDEOXY-2-THIO-D-GLYCERO-ALPHA-D-GALACTO-2-NONULO-PYRANOSID)-ACETAMIDO]-3,6,9-TRIOXAUNDECYLOXY]-BENZOATE;CO")
| SpectraBase Compound ID | 8qEf5uY6lIK |
|---|---|
| InChI | InChI=1S/C74H122N6O41S3/c1-43(84)78-58-47(87)34-72(69(100)104-5,119-65(58)61(96)50(90)37-81)122-40-55(93)75-8-11-107-14-17-110-20-23-113-26-29-116-53-32-46(68(99)103-4)33-54(117-30-27-114-24-21-111-18-15-108-12-9-76-56(94)41-123-73(70(101)105-6)35-48(88)59(79-44(2)85)66(120-73)62(97)51(91)38-82)64(53)118-31-28-115-25-22-112-19-16-109-13-10-77-57(95)42-124-74(71(102)106-7)36-49(89)60(80-45(3)86)67(121-74)63(98)52(92)39-83/h32-33,47-52,58-63,65-67,81-83,87-92,96-98H,8-31,34-42H2,1-7H3,(H,75,93)(H,76,94)(H,77,95)(H,78,84)(H,79,85)(H,80,86)/t47-,48-,49-,50+,51+,52+,58+,59+,60+,61+,62+,63+,65+,66+,67+,72-,73-,74-/m0/s1 |
| InChIKey | AHEBJGPBLQFKNM-UEYIZSNMSA-N |
| Mol Weight | 1848.0 g/mol |
| Molecular Formula | C74H122N6O41S3 |
| Exact Mass | 1846.680811 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5aAoKPDnw9F |
|---|---|
| Name | #19;METHYL-3,4,5-TRI-[11-[2-(METHYL-5-ACETAMIDO-3,5-DIDEOXY-2-THIO-D-GLYCERO-ALPHA-D-GALACTO-2-NONULO-PYRANOSID)-ACETAMIDO]-3,6,9-TRIOXAUNDECYLOXY]-BENZOATE;CO |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C74H122N6O41S3 |
| InChI | InChI=1S/C74H122N6O41S3/c1-43(84)78-58-47(87)34-72(69(100)104-5,119-65(58)61(96)50(90)37-81)122-40-55(93)75-8-11-107-14-17-110-20-23-113-26-29-116-53-32-46(68(99)103-4)33-54(117-30-27-114-24-21-111-18-15-108-12-9-76-56(94)41-123-73(70(101)105-6)35-48(88)59(79-44(2)85)66(120-73)62(97)51(91)38-82)64(53)118-31-28-115-25-22-112-19-16-109-13-10-77-57(95)42-124-74(71(102)106-7)36-49(89)60(80-45(3)86)67(121-74)63(98)52(92)39-83/h32-33,47-52,58-63,65-67,81-83,87-92,96-98H,8-31,34-42H2,1-7H3,(H,75,93)(H,76,94)(H,77,95)(H,78,84)(H,79,85)(H,80,86)/t47-,48-,49-,50+,51+,52+,58+,59+,60+,61+,62+,63+,65+,66+,67+,72-,73-,74-/m0/s1 |
| InChIKey | AHEBJGPBLQFKNM-UEYIZSNMSA-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 | 1847.978 g/mol |
| Solvent | CD3OD |
| Source File Reference | UWCP8053 |