![#18;METHYL-3,4,5-TRI-[8-[2-(METHYL-5-ACETAMIDO-3,5-DIDEOXY-2-THI-D-GLYCERO-ALPHA-D-GALACTO-2-NONULO-PYRANOSID)-ACETAMIDO]-3,6-DIOXAOCTYLOXY]-BENZOATE;CMPND-#19](/api/spectrum/IolRj79VBg4/structure.png?h=300&w=458 "#18;METHYL-3,4,5-TRI-[8-[2-(METHYL-5-ACETAMIDO-3,5-DIDEOXY-2-THI-D-GLYCERO-ALPHA-D-GALACTO-2-NONULO-PYRANOSID)-ACETAMIDO]-3,6-DIOXAOCTYLOXY]-BENZOATE;CMPND-#19")
| SpectraBase Compound ID | 3ywUBCoeYBm |
|---|---|
| InChI | InChI=1S/C68H110N6O38S3/c1-37(78)72-52-41(81)28-66(63(94)98-5,110-59(52)55(90)44(84)31-75)113-34-49(87)69-8-11-101-14-17-104-20-23-107-47-26-40(62(93)97-4)27-48(108-24-21-105-18-15-102-12-9-70-50(88)35-114-67(64(95)99-6)29-42(82)53(73-38(2)79)60(111-67)56(91)45(85)32-76)58(47)109-25-22-106-19-16-103-13-10-71-51(89)36-115-68(65(96)100-7)30-43(83)54(74-39(3)80)61(112-68)57(92)46(86)33-77/h26-27,41-46,52-57,59-61,75-77,81-86,90-92H,8-25,28-36H2,1-7H3,(H,69,87)(H,70,88)(H,71,89)(H,72,78)(H,73,79)(H,74,80)/t41-,42-,43-,44+,45+,46+,52+,53+,54+,55+,56+,57+,59+,60+,61+,66-,67-,68-/m0/s1 |
| InChIKey | YHTXYGWKDGPBPX-ULPQLVKNSA-N |
| Mol Weight | 1715.8 g/mol |
| Molecular Formula | C68H110N6O38S3 |
| Exact Mass | 1714.602167 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IolRj79VBg4 |
|---|---|
| Name | #18;METHYL-3,4,5-TRI-[8-[2-(METHYL-5-ACETAMIDO-3,5-DIDEOXY-2-THI-D-GLYCERO-ALPHA-D-GALACTO-2-NONULO-PYRANOSID)-ACETAMIDO]-3,6-DIOXAOCTYLOXY]-BENZOATE;CMPND-#19 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C68H110N6O38S3 |
| InChI | InChI=1S/C68H110N6O38S3/c1-37(78)72-52-41(81)28-66(63(94)98-5,110-59(52)55(90)44(84)31-75)113-34-49(87)69-8-11-101-14-17-104-20-23-107-47-26-40(62(93)97-4)27-48(108-24-21-105-18-15-102-12-9-70-50(88)35-114-67(64(95)99-6)29-42(82)53(73-38(2)79)60(111-67)56(91)45(85)32-76)58(47)109-25-22-106-19-16-103-13-10-71-51(89)36-115-68(65(96)100-7)30-43(83)54(74-39(3)80)61(112-68)57(92)46(86)33-77/h26-27,41-46,52-57,59-61,75-77,81-86,90-92H,8-25,28-36H2,1-7H3,(H,69,87)(H,70,88)(H,71,89)(H,72,78)(H,73,79)(H,74,80)/t41-,42-,43-,44+,45+,46+,52+,53+,54+,55+,56+,57+,59+,60+,61+,66-,67-,68-/m0/s1 |
| InChIKey | YHTXYGWKDGPBPX-ULPQLVKNSA-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 | 1715.819 g/mol |
| Solvent | CD3OD |
| Source File Reference | UWCP8052 |