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22.beta.-Hydroxy-3-oxo-12-ursen-30-oic acid
SpectraBase Compound ID INdEw9jruau
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

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 3YZYP5bjOYs
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