24L
Summary
Name: | 4-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}butanoic acid |
Formula: | C32 H29 N O9 |
Formal charge: | 0 |
Formula weight: | 571.574 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 4-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}butanoic acid |
OpenEye OEToolkits | 1.7.6 | 4-[4-[[[(9aS)-8-ethanoyl-3-methoxy-9a-methyl-1,7-bis(oxidanyl)-9-oxidanylidene-dibenzofuran-4-yl]carbonylamino]methyl]naphthalen-2-yl]butanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)CCCc2cc1c(cccc1)c(c2)CNC(=O)c4c3OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C |
InChI | InChI | 1.03 | InChI=1S/C32H29NO9/c1-16(34)26-21(35)14-24-32(2,30(26)39)28-22(36)13-23(41-3)27(29(28)42-24)31(40)33-15-19-12-17(7-6-10-25(37)38)11-18-8-4-5-9-20(18)19/h4-5,8-9,11-14,35-36H,6-7,10,15H2,1-3H3,(H,33,40)(H,37,38)/t32-/m1/s1 |
InChIKey | InChI | 1.03 | AIBZQPUCRUZLOJ-JGCGQSQUSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | COc1cc(O)c2c(OC3=CC(=C(C(C)=O)C(=O)[C@@]23C)O)c1C(=O)NCc4cc(CCCC(O)=O)cc5ccccc45 |
SMILES | CACTVS | 3.370 | COc1cc(O)c2c(OC3=CC(=C(C(C)=O)C(=O)[C]23C)O)c1C(=O)NCc4cc(CCCC(O)=O)cc5ccccc45 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)C1=C(C=C2[C@@](C1=O)(c3c(cc(c(c3O2)C(=O)NCc4cc(cc5c4cccc5)CCCC(=O)O)OC)O)C)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)C1=C(C=C2C(C1=O)(c3c(cc(c(c3O2)C(=O)NCc4cc(cc5c4cccc5)CCCC(=O)O)OC)O)C)O |