| SpectraBase Compound ID | IJ7iHPBrs7p |
|---|---|
| InChI | InChI=1S/C29H40O4/c1-28-15-13-21(33-27(31)19-7-5-4-6-8-19)17-20(28)9-10-22-23-11-12-25(26(30)18-32-3)29(23,2)16-14-24(22)28/h4-8,20-25H,9-18H2,1-3H3/t20-,21-,22+,23+,24+,25-,28+,29+/m1/s1 |
| InChIKey | CNVOXXLNMWMOBE-NBAPLMAGSA-N |
| Mol Weight | 452.6 g/mol |
| Molecular Formula | C29H40O4 |
| Exact Mass | 452.29266 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8Z75q9QUNU2 |
|---|---|
| Name | 3-ALPHA-HYDROXY-21-METHOXY-5-BETA-PREGNAN-20-ONE-BENZOATE |
| CAS Registry Number | 83862-50-4 |
| Compound Number | 11A |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C29H40O4 |
| InChI | InChI=1S/C29H40O4/c1-28-15-13-21(33-27(31)19-7-5-4-6-8-19)17-20(28)9-10-22-23-11-12-25(26(30)18-32-3)29(23,2)16-14-24(22)28/h4-8,20-25H,9-18H2,1-3H3/t20-,21-,22+,23+,24+,25-,28+,29+/m1/s1 |
| InChIKey | CNVOXXLNMWMOBE-NBAPLMAGSA-N |
| Literature Reference Author | P.E.BAUER,K.S.KYLER,D.S.WATT |
| Literature Reference Citation | J.ORG.CHEM.,48,34(1983) |
| Literature Reference DOI | 10.1021/jo00149a007 |
| Molecular Weight | 452.634 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UNIW11637 |