| SpectraBase Compound ID | Ipt53c6gedb |
|---|---|
| InChI | InChI=1S/C33H47N5O6/c1-5-21(3)29-33(43)37-18-12-17-28(37)32(42)34-25(15-9-7-8-13-23(39)6-2)30(40)35-26(31(41)36-29)19-22-20-38(44-4)27-16-11-10-14-24(22)27/h10-11,14,16,20-21,25-26,28-29H,5-9,12-13,15,17-19H2,1-4H3,(H,34,42)(H,35,40)(H,36,41)/t21?,25-,26-,28+,29-/m0/s1 |
| InChIKey | HZWIJOWMGPTNRA-LAYXVCJNSA-N |
| Mol Weight | 609.8 g/mol |
| Molecular Formula | C33H47N5O6 |
| Exact Mass | 609.352634 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | GwSyNX1rDYO |
|---|---|
| Name | Apicidin B |
| Alternate Name(s) | (3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxy-3-indolyl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (3S,6S,9S,12R)-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-3-sec-butyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxidanylideneoctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C33H47N5O6 |
| InChI | InChI=1S/C33H47N5O6/c1-5-21(3)29-33(43)37-18-12-17-28(37)32(42)34-25(15-9-7-8-13-23(39)6-2)30(40)35-26(31(41)36-29)19-22-20-38(44-4)27-16-11-10-14-24(22)27/h10-11,14,16,20-21,25-26,28-29H,5-9,12-13,15,17-19H2,1-4H3,(H,34,42)(H,35,40)(H,36,41)/t21?,25-,26-,28+,29-/m0/s1 |
| InChIKey | HZWIJOWMGPTNRA-LAYXVCJNSA-N |
| Molecular Weight | 609.768 g/mol |
| SMILES | N1[C@](C(N[C@](C(N[C@](C(N2[C@@](C1=O)(CCC2)[H])=O)(C(CC)C)[H])=O)(Cc1c[n](OC)c2c1cccc2)[H])=O)(CCCCCC(=O)CC)[H] |
| SPLASH | splash10-00ai-1740090000-9785f93787f9d08091c9 |
| Source of Spectrum | J-67-822-7 |
| Wiley ID | 1569080 |