| SpectraBase Compound ID | EAF4mOhmGPj |
|---|---|
| InChI | InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15?,17-,18+,19-,20+,21-,22-,23?,25?,26+,27+,28?,29?/m0/s1 |
| InChIKey | OWPWFVVPBYFKBG-GFHMRJBVSA-N |
| Mol Weight | 532.6 g/mol |
| Molecular Formula | C29H40O9 |
| Exact Mass | 532.267233 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 5GDxLwUmMAb |
|---|---|
| Name | Calotropin |
| CAS Registry Number | 1986-70-5 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C29H40O9 |
| InChI | InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15?,17-,18+,19-,20+,21-,22-,23?,25?,26+,27+,28?,29?/m0/s1 |
| InChIKey | OWPWFVVPBYFKBG-GFHMRJBVSA-N |
| Molecular Weight | 532.630 g/mol |
| SMILES | OC12[C@]3([C@@]([C@]4(C[C@]5([C@@](OC6C(O5)(C(CC(O6)C)O)O)(C[C@@]4(CC3)[H])[H])[H])C=O)(CC[C@@]1([C@](CC2)(C1=CC(=O)OC1)[H])C)[H])[H] |
| SPLASH | splash10-004i-0900000000-84ae11891242162e2465 |
| Source of Spectrum | KC-1988-1856-3 |
| Synonyms | Calactin Card-20(22)-enolide, 14-hydroxy-19-oxo-3,2-((tetrahydro-3,4-dihydroxy-6-methyl-2H-pyran-2,3-diyl)bis(oxy))-, (2alpha(2S,4S,6R),3beta,5alpha)- Pecilocerin A Pecilocerin B Pekilocerin A Pekilocerin B Poekilocerin B Pokilocerin B HSDB 3467 HSDB 3470 |
| Wiley ID | 1403598 |