![Estradiol, 3-o-[di(2-chloroethyl)aminoyl]-17-o-[N-[2-aminoethyl]aminony](/api/spectrum/E8EXaiodn6H/structure.png?h=300&w=458 "Estradiol, 3-o-[di(2-chloroethyl)aminoyl]-17-o-[N-[2-aminoethyl]aminony")
| SpectraBase Compound ID | 63HaCFVr5OB |
|---|---|
| InChI | InChI=1S/C26H37Cl2N3O4/c1-26-9-8-20-19-5-3-18(34-25(33)31(14-10-27)15-11-28)16-17(19)2-4-21(20)22(26)6-7-23(26)35-24(32)30-13-12-29/h3,5,16,20-23H,2,4,6-15,29H2,1H3,(H,30,32)/t20-,21-,22+,23+,26+/m1/s1 |
| InChIKey | VRLIDYGZZDYRNJ-IOCWQACJSA-N |
| Mol Weight | 526.5 g/mol |
| Molecular Formula | C26H37Cl2N3O4 |
| Exact Mass | 525.216112 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | E8EXaiodn6H |
|---|---|
| Name | Estradiol, 3-o-[di(2-chloroethyl)aminoyl]-17-o-[N-[2-aminoethyl]aminony |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 525.216112079 u |
| Formula | C26H37Cl2N3O4 |
| InChI | InChI=1S/C26H37Cl2N3O4/c1-26-9-8-20-19-5-3-18(34-25(33)31(14-10-27)15-11-28)16-17(19)2-4-21(20)22(26)6-7-23(26)35-24(32)30-13-12-29/h3,5,16,20-23H,2,4,6-15,29H2,1H3,(H,30,32)/t20-,21-,22+,23+,26+/m1/s1 |
| InChIKey | VRLIDYGZZDYRNJ-IOCWQACJSA-N |
| Molecular Weight | 526.505 g/mol |
| SMILES | C1(=CC=C2C(=C1)CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2(OC(NCCN)=O)[H])[H])C)[H])[H])OC(=O)N(CCCl)CCCl |