![bis[3-o-Ethoxymethyl-17.beta./.alpha.-hydroxy-17.beta.-estradiol]methane](/api/spectrum/LL0mpgM1EIb/structure.png?h=300&w=458 "bis[3-o-Ethoxymethyl-17.beta./.alpha.-hydroxy-17.beta.-estradiol]methane")
| SpectraBase Compound ID | FggOn6UVdHS |
|---|---|
| InChI | InChI=1S/C43H60O6/c1-5-44-25-46-30-9-13-32-28(23-30)7-11-36-34(32)19-21-42(3)38(36)15-17-40(42)48-27-49-41-18-16-39-37-12-8-29-24-31(47-26-45-6-2)10-14-33(29)35(37)20-22-43(39,41)4/h9-10,13-14,23-24,34-41H,5-8,11-12,15-22,25-27H2,1-4H3/t34-,35-,36-,37-,38+,39+,40+,41+,42+,43+/m1/s1 |
| InChIKey | CSNZRXGUHHDWFQ-AEFPHYFOSA-N |
| Mol Weight | 672.9 g/mol |
| Molecular Formula | C43H60O6 |
| Exact Mass | 672.43899 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LL0mpgM1EIb |
|---|---|
| Name | bis[3-o-Ethoxymethyl-17.beta./.alpha.-hydroxy-17.beta.-estradiol]methane |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 672.438989646 u |
| Formula | C43H60O6 |
| InChI | InChI=1S/C43H60O6/c1-5-44-25-46-30-9-13-32-28(23-30)7-11-36-34(32)19-21-42(3)38(36)15-17-40(42)48-27-49-41-18-16-39-37-12-8-29-24-31(47-26-45-6-2)10-14-33(29)35(37)20-22-43(39,41)4/h9-10,13-14,23-24,34-41H,5-8,11-12,15-22,25-27H2,1-4H3/t34-,35-,36-,37-,38+,39+,40+,41+,42+,43+/m1/s1 |
| InChIKey | CSNZRXGUHHDWFQ-AEFPHYFOSA-N |
| SMILES | [C@@]12([C@]([C@@]3(CCC4=C([C@]3(CC2)[H])C=CC(OCOCC)=C4)[H])(CC[C@@]1(OCO[C@@]1([C@@]2([C@@]([C@@]3(CCC4=C([C@]3(CC2)[H])C=CC(OCOCC)=C4)[H])([H])CC1)C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.842639 |