80P
Summary
| Name: | (4S,4aS,5aR,12aS)-4-(diethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide |
| Synonyms: | TP-6076 |
| Formula: | C28 H32 F3 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 579.565 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,4aS,5aR,12aS)-4-(diethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (4~{S},4~{a}~{S},5~{a}~{R},12~{a}~{S})-4-(diethylamino)-3,10,12,12~{a}-tetrakis(oxidanyl)-1,11-bis(oxidanylidene)-8-[(2~{S})-pyrrolidin-2-yl]-7-(trifluoromethyl)-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(=O)C=1C(=O)C2(O)C(O)=C3C(=O)c4c(CC3CC2C(N(CC)CC)C=1O)c(c(cc4O)C1CCCN1)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C28H32F3N3O7/c1-3-34(4-2)21-14-9-11-8-13-18(16(35)10-12(15-6-5-7-33-15)20(13)28(29,30)31)22(36)17(11)24(38)27(14,41)25(39)19(23(21)37)26(32)40/h10-11,14-15,21,33,35,37-38,41H,3-9H2,1-2H3,(H2,32,40)/t11-,14-,15-,21-,27-/m0/s1 |
| InChIKey | InChI | 1.03 | IDWTZCZXXFOLNV-DOYYSQEVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)[C@H]1[C@@H]2C[C@@H]3Cc4c(c(O)cc([C@@H]5CCCN5)c4C(F)(F)F)C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O |
| SMILES | CACTVS | 3.385 | CCN(CC)[CH]1[CH]2C[CH]3Cc4c(c(O)cc([CH]5CCCN5)c4C(F)(F)F)C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(CC)[C@H]1[C@@H]2C[C@@H]3Cc4c(c(cc(c4C(F)(F)F)[C@@H]5CCCN5)O)C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN(CC)C1C2CC3Cc4c(c(cc(c4C(F)(F)F)C5CCCN5)O)C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O |
