![7-[17'-.beta.-Hydroxy-3'-methoxy-1',3',5'(10')-estratrien-16-.beta.-yl]-1-[(tetrahydro-2''H-pyran-2''-yl)oxy]heptane](/api/spectrum/KY6GUpbDq4M/structure.png?h=300&w=458 "7-[17'-.beta.-Hydroxy-3'-methoxy-1',3',5'(10')-estratrien-16-.beta.-yl]-1-[(tetrahydro-2''H-pyran-2''-yl)oxy]heptane")
| SpectraBase Compound ID | 5dADH1ayYZb |
|---|---|
| InChI | InChI=1S/C31H48O4/c1-31-17-16-26-25-15-13-24(33-2)20-22(25)12-14-27(26)28(31)21-23(30(31)32)10-6-4-3-5-8-18-34-29-11-7-9-19-35-29/h13,15,20,23,26-30,32H,3-12,14,16-19,21H2,1-2H3/t23-,26?,27?,28?,29?,30-,31-/m0/s1 |
| InChIKey | HCNGSCMELSHUNX-MLMAEWPPSA-N |
| Mol Weight | 484.7 g/mol |
| Molecular Formula | C31H48O4 |
| Exact Mass | 484.35526 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KY6GUpbDq4M |
|---|---|
| Name | 7-[17'-.beta.-Hydroxy-3'-methoxy-1',3',5'(10')-estratrien-16-.beta.-yl]-1-[(tetrahydro-2''H-pyran-2''-yl)oxy]heptane |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 484.355260022 u |
| Formula | C31H48O4 |
| InChI | InChI=1S/C31H48O4/c1-31-17-16-26-25-15-13-24(33-2)20-22(25)12-14-27(26)28(31)21-23(30(31)32)10-6-4-3-5-8-18-34-29-11-7-9-19-35-29/h13,15,20,23,26-30,32H,3-12,14,16-19,21H2,1-2H3/t23-,26?,27?,28?,29?,30-,31-/m0/s1 |
| InChIKey | HCNGSCMELSHUNX-MLMAEWPPSA-N |
| Molecular Weight | 484.721 g/mol |
| SMILES | [C@@]12(C(C3CCC4=C(C3CC2)C=CC(OC)=C4)C[C@@]([C@@]1(O)[H])(CCCCCCCOC1OCCCC1)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.900954 |