| SpectraBase Compound ID | 1kqGLXiz1lZ |
|---|---|
| InChI | InChI=1S/C57H94O27/c1-21(19-74-51-44(69)41(66)37(62)31(16-58)79-51)6-9-29-22(2)35-30(78-29)15-28-26-8-7-24-14-25(10-12-56(24,4)27(26)11-13-57(28,35)5)77-55-50(84-54-47(72)43(68)39(64)33(18-60)81-54)48(73)49(83-53-46(71)40(65)36(61)23(3)76-53)34(82-55)20-75-52-45(70)42(67)38(63)32(17-59)80-52/h21,23-28,30-55,58-73H,6-20H2,1-5H3/t21-,23+,24+,25-,26+,27-,28-,30-,31+,32-,33-,34+,35-,36+,37+,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49+,50+,51+,52-,53+,54+,55+,56-,57-/m0/s1 |
| InChIKey | KPKMIXGAKPDMQM-NQZLLOPGSA-N |
| Mol Weight | 1211.4 g/mol |
| Molecular Formula | C57H94O27 |
| Exact Mass | 1210.598248 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JdQy90YDUCf |
|---|---|
| Name | DELTA[20(22)]-SARSAPARILLOSIDE |
| Compound Number | 4 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C57H94O27 |
| InChI | InChI=1S/C57H94O27/c1-21(19-74-51-44(69)41(66)37(62)31(16-58)79-51)6-9-29-22(2)35-30(78-29)15-28-26-8-7-24-14-25(10-12-56(24,4)27(26)11-13-57(28,35)5)77-55-50(84-54-47(72)43(68)39(64)33(18-60)81-54)48(73)49(83-53-46(71)40(65)36(61)23(3)76-53)34(82-55)20-75-52-45(70)42(67)38(63)32(17-59)80-52/h21,23-28,30-55,58-73H,6-20H2,1-5H3/t21-,23+,24+,25-,26+,27-,28-,30-,31+,32-,33-,34+,35-,36+,37+,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49+,50+,51+,52-,53+,54+,55+,56-,57-/m0/s1 |
| InChIKey | KPKMIXGAKPDMQM-NQZLLOPGSA-N |
| Literature Reference Author | V.L.CHALLINOR,P.G.PARSONS,S.CHAP,E.F.WHITE,J.T.BLANCHFIELD,R .P.LEHMANN,J.J.DEVOS |
| Literature Reference Citation | STEROIDS,77,504(2012) |
| Literature Reference DOI | 10.1016/j.steroids.2012.01.009 |
| Molecular Weight | 1211.357 g/mol |
| Sample ID | 70601 |
| Solvent | C5D5N:D2O=9:1 |