| SpectraBase Compound ID | LZKfRaSrSmP |
|---|---|
| InChI | InChI=1S/C30H46O5/c1-16-8-11-30(25(34)35)13-12-28(6)18(22(30)17(16)2)14-19(31)23-27(5)15-20(32)24(33)26(3,4)21(27)9-10-29(23,28)7/h14,16-17,20-24,32-33H,8-13,15H2,1-7H3,(H,34,35)/t16-,17+,20-,21?,22+,23?,24-,27+,28-,29-,30+/m1/s1 |
| InChIKey | LOGACJITTVIXDN-PVTVNWLQSA-N |
| Mol Weight | 486.7 g/mol |
| Molecular Formula | C30H46O5 |
| Exact Mass | 486.334525 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | IleXXWffWZg |
|---|---|
| Name | 2.alpha.,3.alpha.-Dihydroxyurs-12-en-11-on-28-oic acid |
| Alternate Name(s) | 3-epi-Ternstroemic acid |
| Appearance | Colorless powder |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C30H46O5 |
| InChI | InChI=1S/C30H46O5/c1-16-8-11-30(25(34)35)13-12-28(6)18(22(30)17(16)2)14-19(31)23-27(5)15-20(32)24(33)26(3,4)21(27)9-10-29(23,28)7/h14,16-17,20-24,32-33H,8-13,15H2,1-7H3,(H,34,35)/t16-,17+,20-,21?,22+,23?,24-,27+,28-,29-,30+/m1/s1 |
| InChIKey | LOGACJITTVIXDN-PVTVNWLQSA-N |
| Instrument Name | JEOL JMS-SX102A |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np030069v |
| Molecular Weight | 486.693 g/mol |
| Optical Rotation | [a]D = +61.7 (c = 0.0094, MeOH) |
| Reported Formula | C30H46O5 |
| SMILES | O[C@]1(C(C2[C@](C[C@]1(O)[H])(C1[C@@](CC2)([C@]2(C(=CC1=O)[C@]1([C@@](CC2)(CC[C@]([C@@]1(C)[H])(C)[H])C(O)=O)[H])C)C)C)(C)C)[H] |
| SPLASH | splash10-0w29-0097600000-758700ee93a69871370b |
| Source of Spectrum | G4-66-1053-2 |
| Wiley ID | 1881490 |