| SpectraBase Compound ID | 149FaQaxwSr |
|---|---|
| InChI | InChI=1S/C53H94O32/c1-5-6-14-24(15-12-10-8-7-9-11-13-23(57)16-29(58)73-4)77-52-46(39(68)34(63)28(81-52)20-74-48-40(69)36(65)30(59)21(2)75-48)84-53-47(45(35(64)27(19-56)80-53)83-50-42(71)38(67)33(62)26(18-55)79-50)85-51-43(72)44(31(60)22(3)76-51)82-49-41(70)37(66)32(61)25(17-54)78-49/h21-28,30-57,59-72H,5-20H2,1-4H3/t21-,22+,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+/m1/s1 |
| InChIKey | VEXYIKLMZWOACE-ZCJLGIBQSA-N |
| Mol Weight | 1243.3 g/mol |
| Molecular Formula | C53H94O32 |
| Exact Mass | 1242.572821 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | B4u193Hwx3u |
|---|---|
| Name | OPERCULINIC-ACID-H-METHYLESTER |
| Compound Number | 14 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C53H94O32 |
| InChI | InChI=1S/C53H94O32/c1-5-6-14-24(15-12-10-8-7-9-11-13-23(57)16-29(58)73-4)77-52-46(39(68)34(63)28(81-52)20-74-48-40(69)36(65)30(59)21(2)75-48)84-53-47(45(35(64)27(19-56)80-53)83-50-42(71)38(67)33(62)26(18-55)79-50)85-51-43(72)44(31(60)22(3)76-51)82-49-41(70)37(66)32(61)25(17-54)78-49/h21-28,30-57,59-72H,5-20H2,1-4H3/t21-,22+,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+/m1/s1 |
| InChIKey | VEXYIKLMZWOACE-ZCJLGIBQSA-N |
| Literature Reference Author | M.ONO,H.NISHIOKA,T.FUKUSHIMA,H.KUNIMATSU,A.MINE,H.KUBO,K.MIY AHARA |
| Literature Reference Citation | CHEM.PHARM.BULL.,57,262(2009) |
| Literature Reference DOI | 10.1248/cpb.57.262 |
| Molecular Weight | 1243.310 g/mol |
| Sample ID | 2264 |
| Solvent | C5D5N |