SFM
Summary
| Name: | (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROXY-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPENYL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7,25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRAONE |
| Synonyms: | ANALOGUE OF MACROLIDE FROM DEGRADED SANGLIFEHRIN A |
| Formula: | C39 H56 N4 O10 |
| Formal charge: | 0 |
| Formula weight: | 740.883 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-10,12-dihydroxy-3-(3-hydroxybenzyl)-18-[(2E)-4-hydroxybut-2-en-2-yl]-11-methyl-9-(3-oxobutyl)-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone |
| OpenEye OEToolkits | 1.7.0 | (3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-10,12-dihydroxy-18-[(E)-4-hydroxybut-2-en-2-yl]-3-[(3-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1OC(C(=C/CO)/C)CC=CC=CC(O)C(C)C(O)C(C(=O)NC(C(=O)NC(C(=O)N2NC1CCC2)Cc3cccc(O)c3)C(C)C)CCC(=O)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@@H]1NC(=O)[C@H](CCC(C)=O)[C@H](O)[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)[C@@H]2CCC[N@](N2)C(=O)[C@H](Cc3cccc(O)c3)NC1=O)\C(C)=C\CO |
| SMILES | CACTVS | 3.370 | CC(C)[CH]1NC(=O)[CH](CCC(C)=O)[CH](O)[CH](C)[CH](O)C=CC=CC[CH](OC(=O)[CH]2CCC[N](N2)C(=O)[CH](Cc3cccc(O)c3)NC1=O)C(C)=CCO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@H]1[C@H](/C=C/C=C/C[C@H](OC(=O)[C@@H]2CCCN(N2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([C@@H]1O)CCC(=O)C)C(C)C)Cc3cccc(c3)O)/C(=C/CO)/C)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1C(C=CC=CCC(OC(=O)C2CCCN(N2)C(=O)C(NC(=O)C(NC(=O)C(C1O)CCC(=O)C)C(C)C)Cc3cccc(c3)O)C(=CCO)C)O |
| InChI | InChI | 1.03 | InChI=1S/C39H56N4O10/c1-23(2)34-37(50)40-31(22-27-11-9-12-28(46)21-27)38(51)43-19-10-13-30(42-43)39(52)53-33(24(3)18-20-44)15-8-6-7-14-32(47)26(5)35(48)29(36(49)41-34)17-16-25(4)45/h6-9,11-12,14,18,21,23,26,29-35,42,44,46-48H,10,13,15-17,19-20,22H2,1-5H3,(H,40,50)(H,41,49)/b8-6+,14-7+,24-18+/t26-,29+,30-,31-,32-,33-,34-,35+/m0/s1 |
| InChIKey | InChI | 1.03 | WZVMDDRRINUPRQ-APBCKSDASA-N |
