| SpectraBase Compound ID | LQgOdc04q8q |
|---|---|
| InChI | InChI=1S/C26H37NO3S/c1-16(24(30)31-14-13-27-17(2)28)21-7-8-22-20-6-5-18-15-19(29)9-11-25(18,3)23(20)10-12-26(21,22)4/h9,11,15-16,20-23H,5-8,10,12-14H2,1-4H3,(H,27,28)/t16-,20?,21+,22?,23?,25-,26+/m0/s1 |
| InChIKey | XROBPOHDDGQXBF-VVLVZJGNSA-N |
| Mol Weight | 443.6 g/mol |
| Molecular Formula | C26H37NO3S |
| Exact Mass | 443.249415 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 6GnEClEehKg |
|---|---|
| Name | Parathiosteroid A |
| Alternate Name(s) | (2S)-2-[(10R,13S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanethioic acid S-(2-acetamidoethyl) ester S-(2-acetamidoethyl) (2S)-2-[(10R,13S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanethioate S-(2-acetamidoethyl) (2S)-2-[(10R,13S,17R)-10,13-dimethyl-3-oxidanylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanethioate |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C26H37NO3S |
| InChI | InChI=1S/C26H37NO3S/c1-16(24(30)31-14-13-27-17(2)28)21-7-8-22-20-6-5-18-15-19(29)9-11-25(18,3)23(20)10-12-26(21,22)4/h9,11,15-16,20-23H,5-8,10,12-14H2,1-4H3,(H,27,28)/t16-,20?,21+,22?,23?,25-,26+/m0/s1 |
| InChIKey | XROBPOHDDGQXBF-VVLVZJGNSA-N |
| Molecular Weight | 443.646 g/mol |
| SMILES | N(C(=O)C)CCSC([C@]([C@@]1([C@@]2(C(C3CCC=4[C@@](C3CC2)(C=CC(=O)C4)C)CC1)C)[H])(C)[H])=O |
| SPLASH | splash10-001i-9000100000-680cb64c70b1f1487733 |
| Source of Spectrum | J-73-7983-1a |
| Wiley ID | 1668719 |