XDR
Summary
Name: | hexyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]c yclopenta[e]-as-indacene-6-carboxylate |
Synonyms: | KT5720 |
Formula: | C32 H29 N3 O5 |
Formal charge: | 0 |
Formula weight: | 535.59 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | hexyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C5N=Cc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC8(O)C(=O)OCCCCCC)C |
SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCOC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n3c4ccccc4c5c6C=NC(=O)c6c7c8ccccc8n2c7c35 |
SMILES | CACTVS | 3.341 | CCCCCCOC(=O)[C]1(O)C[CH]2O[C]1(C)n3c4ccccc4c5c6C=NC(=O)c6c7c8ccccc8n2c7c35 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCOC(=O)[C@]1(C[C@@H]2n3c4ccccc4c5c3c6c(c7ccccc7n6[C@]1(O2)C)c8c5C(=O)N=C8)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCOC(=O)C1(CC2n3c4ccccc4c5c3c6c(c7ccccc7n6C1(O2)C)c8c5C(=O)N=C8)O |
InChI | InChI | 1.03 | InChI=1S/C32H29N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,17,23,38H,3-5,10,15-16H2,1-2H3/t23-,31+,32+/m1/s1 |
InChIKey | InChI | 1.03 | ZDVKBGNYCWCWDZ-MWOZDUBJSA-N |