N2W
Summary
| Name: | (T-4)-dichlorido{(4R)-4,5-di(amino-kappaN)-N-[(5S,5aS,8aS,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum |
| Formula: | C26 H31 Cl2 N3 O8 Pt |
| Formal charge: | null |
| Formula weight: | 779.524 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (T-4)-dichlorido{(4R)-4,5-di(amino-kappaN)-N-[(5S,5aS,8aS,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[(5~{S},5~{a}~{S},8~{a}~{S},9~{R})-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-8-oxidanylidene-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[(4~{R})-2,2-bis(chloranyl)-1$l^{4},3$l^{4}-diaza-2$l^{4}-platinacyclopent-4-yl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cl[Pt]1(Cl)[NH2]CC(CCC(=O)NC2c3cc4OCOc4cc3C(c3cc(OC)c(O)c(OC)c3)C3C(=O)OCC32)[NH2]1 |
| InChI | InChI | 1.06 | InChI=1S/C26H31N3O8.2ClH.Pt/c1-33-19-5-12(6-20(34-2)25(19)31)22-14-7-17-18(37-11-36-17)8-15(14)24(16-10-35-26(32)23(16)22)29-21(30)4-3-13(28)9-27;;;/h5-8,13,16,22-24,31H,3-4,9-11,27-28H2,1-2H3,(H,29,30);2*1H;/q;;;+2/p-2/t13-,16+,22-,23-,24-;;;/m1.../s1 |
| InChIKey | InChI | 1.06 | PTKKCRGGEZZAPV-ZYIMSDDISA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(cc(OC)c1O)[C@H]2[C@H]3[C@H](COC3=O)[C@H](NC(=O)CC[C@@H](N)CN)c4cc5OCOc5cc24.Cl[Pt]Cl |
| SMILES | CACTVS | 3.385 | COc1cc(cc(OC)c1O)[CH]2[CH]3[CH](COC3=O)[CH](NC(=O)CC[CH](N)CN)c4cc5OCOc5cc24.Cl[Pt]Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COc1cc(cc(c1O)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@H]2C(=O)OC5)NC(=O)CC[C@@H]6C[NH2][Pt]([NH2]6)(Cl)Cl)OCO4 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COc1cc(cc(c1O)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)NC(=O)CCC6C[NH2][Pt]([NH2]6)(Cl)Cl)OCO4 |
