SpectraBase Compound ID | INdEw9jruau |
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InChI | InChI=1S/C30H46O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20?,21+,23+,24-,27-,28-,29+,30+/m0/s1 |
InChIKey | QGMNTKNSMLYTKS-WVTBRBKVSA-N |
Mol Weight | 470.7 g/mol |
Molecular Formula | C30H46O4 |
Exact Mass | 470.33961 g/mol |
SpectraBase Spectrum ID | 3YZYP5bjOYs |
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Name | 22.beta.-Hydroxy-3-oxo-12-ursen-30-oic acid |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 470.339609957 u |
Formula | C30H46O4 |
InChI | InChI=1S/C30H46O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20?,21+,23+,24-,27-,28-,29+,30+/m0/s1 |
InChIKey | QGMNTKNSMLYTKS-WVTBRBKVSA-N |
Molecular Weight | 470.694 g/mol |
SMILES | C1=2[C@]([C@@]3(CCC4[C@@]([C@]3(CC2)[H])(CCC(=O)C4(C)C)C)C)(CC[C@@]2([C@]1([C@]([C@@](C[C@]2(O)[H])(C(=O)O)[H])(C)[H])[H])C)C |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.902648 |