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5-Androsten-3beta,17BETA-diol dibenzoate

View entire compound with spectra: 1 NMR, 2 FTIR, and 1 Raman

5-Androsten-3beta,17BETA-diol dibenzoate
SpectraBase Compound ID 6dkZsdTtYCD
InChI InChI=1S/C33H38O4/c1-32-19-17-25(36-30(34)22-9-5-3-6-10-22)21-24(32)13-14-26-27-15-16-29(33(27,2)20-18-28(26)32)37-31(35)23-11-7-4-8-12-23/h3-13,25-29H,14-21H2,1-2H3/t25-,26-,27-,28-,29-,32-,33-/m0/s1
InChIKey WXPROVOMHYNFTO-HFETUNNBSA-N
Mol Weight 498.7 g/mol
Molecular Formula C33H38O4
Exact Mass 498.27701 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1x3NVUHunun
Name 5-Androsten-3beta,17BETA-diol dibenzoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 498.277009700 u
Formula C33H38O4
InChI InChI=1S/C33H38O4/c1-32-19-17-25(36-30(34)22-9-5-3-6-10-22)21-24(32)13-14-26-27-15-16-29(33(27,2)20-18-28(26)32)37-31(35)23-11-7-4-8-12-23/h3-13,25-29H,14-21H2,1-2H3/t25-,26-,27-,28-,29-,32-,33-/m0/s1
InChIKey WXPROVOMHYNFTO-HFETUNNBSA-N
Molecular Weight 498.663 g/mol
SMILES C1[C@](CC[C@]2(C1=CC[C@@]1([C@@]2(CC[C@]2(C)[C@](CC[C@@]12[H])(OC(C=1C=CC=CC1)=O)[H])[H])[H])C)(OC(C=1C=CC=CC1)=O)[H]