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1,10-Seco-17-beta-24-methyl-3-acetoxy-5,7,9,22-cholestatetraene

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1,10-Seco-17-beta-24-methyl-3-acetoxy-5,7,9,22-cholestatetraene
SpectraBase Compound ID EUqxWytWYDN
InChI InChI=1S/C30H46O2/c1-9-25(32-23(7)31)18-24-12-13-27-26(22(24)6)16-17-30(8)28(14-15-29(27)30)21(5)11-10-20(4)19(2)3/h10-13,19-21,25,28-29H,9,14-18H2,1-8H3/b11-10+/t20?,21-,25?,28-,29+,30-/m1/s1
InChIKey VAWKNIPYUVUCEG-UEXLACSFSA-N
Mol Weight 438.7 g/mol
Molecular Formula C30H46O2
Exact Mass 438.349781 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DS1oLzSCCLI
Name 1,10-Seco-17-beta-24-methyl-3-acetoxy-5,7,9,22-cholestatetraene
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 438.349780719 u
Formula C30H46O2
InChI InChI=1S/C30H46O2/c1-9-25(32-23(7)31)18-24-12-13-27-26(22(24)6)16-17-30(8)28(14-15-29(27)30)21(5)11-10-20(4)19(2)3/h10-13,19-21,25,28-29H,9,14-18H2,1-8H3/b11-10+/t20?,21-,25?,28-,29+,30-/m1/s1
InChIKey VAWKNIPYUVUCEG-UEXLACSFSA-N
Molecular Weight 438.696 g/mol
SMILES C(CC)(CC1=CC=C2[C@@]3(CC[C@]([C@@](\C=C\C(C(C)C)C)(C)[H])([C@@]3(C)CCC2=C1C)[H])[H])OC(=O)C