| SpectraBase Compound ID | 9c8g3LAtf2K |
|---|---|
| InChI | InChI=1S/C54H88O27S/c1-49(2)14-15-54(23(16-49)22-8-9-29-51(5)12-11-31(81-82(70,71)72)50(3,4)28(51)10-13-52(29,6)53(22,7)17-30(54)57)48(69)80-46-42(68)38(64)35(61)27(78-46)20-73-44-40(66)37(63)34(60)26(77-44)21-74-47-43(39(65)33(59)25(19-56)76-47)79-45-41(67)36(62)32(58)24(18-55)75-45/h8,23-47,55-68H,9-21H2,1-7H3,(H,70,71,72)/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,44-,45+,46+,47-,51-,52+,53+,54+/m0/s1 |
| InChIKey | NROKGGXOAIGKEL-OGDRBXPBSA-N |
| Mol Weight | 1201.3 g/mol |
| Molecular Formula | C54H88O27S |
| Exact Mass | 1200.523369 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KTq12dbj9cm |
|---|---|
| Name | #5;ROTUNDIOSIDE-J;3-BETA-SULFATE-16-ALPHA-HYDROXY-OLEAN-12-ENE-28-O-YL-BETA-D-GLUCOPYRANOSYL-(1->2)-BETA-D-GLUCOPYRANOSYL-(1->6)-BETA-D-GLUCOPYRANOSYL-(1->6)-B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C54H88O27S |
| InChI | InChI=1S/C54H88O27S/c1-49(2)14-15-54(23(16-49)22-8-9-29-51(5)12-11-31(81-82(70,71)72)50(3,4)28(51)10-13-52(29,6)53(22,7)17-30(54)57)48(69)80-46-42(68)38(64)35(61)27(78-46)20-73-44-40(66)37(63)34(60)26(77-44)21-74-47-43(39(65)33(59)25(19-56)76-47)79-45-41(67)36(62)32(58)24(18-55)75-45/h8,23-47,55-68H,9-21H2,1-7H3,(H,70,71,72)/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,44-,45+,46+,47-,51-,52+,53+,54+/m0/s1 |
| InChIKey | NROKGGXOAIGKEL-OGDRBXPBSA-N |
| Literature Reference Author | T.FUJIOKA,K.YOSHIDA,H.SHIBAO,T.NAGAO,M.YOSHIDA,K.MATSUNAGA,J .TAKATA,Y.KARUBE,Y.I |
| Literature Reference Citation | CHEM.PHARM.BULL.,54,1694(2006) |
| Literature Reference DOI | 10.1248/cpb.54.1694 |
| Molecular Weight | 1201.337 g/mol |
| Sample ID | 55339 |
| Solvent | C5D5N |