![(3S,6R,12S)-6-Benzyl-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone, 2ac derivative](/api/spectrum/BmbiJ3E6Wzh/structure.png?h=300&w=458 "(3S,6R,12S)-6-Benzyl-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone, 2ac derivative")
| SpectraBase Compound ID | HnzLqWev0Xg |
|---|---|
| InChI | InChI=1S/C35H52N4O8/c1-6-22(2)31-35(45)39-20-14-13-18-29(39)34(44)36-27(17-11-8-12-19-30(47-25(5)41)23(3)46-24(4)40)32(42)37-28(33(43)38-31)21-26-15-9-7-10-16-26/h7,9-10,15-16,22-23,27-31H,6,8,11-14,17-21H2,1-5H3,(H,36,44)(H,37,42)(H,38,43)/t22?,23?,27?,28-,29+,30?,31+/m1/s1 |
| InChIKey | MMCSMCDNDADULG-QMIOLHGVSA-N |
| Mol Weight | 656.8 g/mol |
| Molecular Formula | C35H52N4O8 |
| Exact Mass | 656.378515 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BmbiJ3E6Wzh |
|---|---|
| Name | (3S,6R,12S)-6-Benzyl-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone, 2ac derivative |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 656.378514642 u |
| Formula | C35H52N4O8 |
| InChI | InChI=1S/C35H52N4O8/c1-6-22(2)31-35(45)39-20-14-13-18-29(39)34(44)36-27(17-11-8-12-19-30(47-25(5)41)23(3)46-24(4)40)32(42)37-28(33(43)38-31)21-26-15-9-7-10-16-26/h7,9-10,15-16,22-23,27-31H,6,8,11-14,17-21H2,1-5H3,(H,36,44)(H,37,42)(H,38,43)/t22?,23?,27?,28-,29+,30?,31+/m1/s1 |
| InChIKey | MMCSMCDNDADULG-QMIOLHGVSA-N |
| Molecular Weight | 656.821 g/mol |
| SMILES | C1(N2CCCC[C@]2(C(NC(C(N[C@@](C(N[C@]1(C(CC)C)[H])=O)(CC1=CC=CC=C1)[H])=O)CCCCCC(C(OC(=O)C)C)OC(=O)C)=O)[H])=O |