| SpectraBase Compound ID | 3SzyKFUyos0 |
|---|---|
| InChI | InChI=1S/C25H41ClO5/c1-16(28)31-17(14-27)15-30-21(29)20-24(5)12-8-18-22(2,3)10-7-11-23(18,4)19(24)9-13-25(20,6)26/h17-20,27H,7-15H2,1-6H3/t17-,18?,19?,20+,23+,24-,25-/m0/s1 |
| InChIKey | HKLSBMAZXWJVOL-XCHXKWLHSA-N |
| Mol Weight | 457.1 g/mol |
| Molecular Formula | C25H41ClO5 |
| Exact Mass | 456.264252 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 8saESqZ2xp0 |
|---|---|
| Name | Verrucosin-9 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C25H41ClO5 |
| InChI | InChI=1S/C25H41ClO5/c1-16(28)31-17(14-27)15-30-21(29)20-24(5)12-8-18-22(2,3)10-7-11-23(18,4)19(24)9-13-25(20,6)26/h17-20,27H,7-15H2,1-6H3/t17-,18?,19?,20+,23+,24-,25-/m0/s1 |
| InChIKey | HKLSBMAZXWJVOL-XCHXKWLHSA-N |
| Molecular Weight | 457.051 g/mol |
| SMILES | OC[C@](OC(=O)C)(COC([C@@]1([C@@]2(C([C@]3(C(C(CCC3)(C)C)CC2)C)CC[C@@]1(Cl)C)C)[H])=O)[H] |
| SPLASH | splash10-00kf-0930000000-94db8e00749d57dff84d |
| Source of Spectrum | F-53-1502-12 |
| Synonyms | (1S,2S,4bR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylic acid [(2S)-2-acetyloxy-3-hydroxypropyl] ester [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2S,4bR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate [(2S)-2-acetoxy-3-hydroxy-propyl] (1S,2S,4bR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate [(2S)-2-acetyloxy-3-oxidanyl-propyl] (1S,2S,4bR,10aS)-2-chloranyl-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate |
| Wiley ID | 800263 |