XBC
Summary
| Name: | Cruentaren A |
| Synonyms: | (2R,3S)-N-{(2Z,5R,6R,7S)-7-[(3S,5Z,8S,9R)-9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclododecin-3-yl]-6-hydroxy-5-methyloct-2-en-1-yl}-3-hydroxy-2-methylhexanamide |
| Formula: | C33 H51 N O8 |
| Formal charge: | 0 |
| Formula weight: | 589.76 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3S)-N-{(2Z,5R,6R,7S)-7-[(3S,5Z,8S,9R)-9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclododecin-3-yl]-6-hydroxy-5-methyloct-2-en-1-yl}-3-hydroxy-2-methylhexanamide |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{S})-~{N}-[(~{Z},5~{R},6~{R},7~{S})-7-[(4~{S},6~{Z},9~{S},10~{R})-14-methoxy-9-methyl-10,16-bis(oxidanyl)-2-oxidanylidene-3-oxabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraen-4-yl]-5-methyl-6-oxidanyl-oct-2-enyl]-2-methyl-3-oxidanyl-hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCCC(O)C(C)C(=O)NC\C=C/CC(C)C(O)C(C)C1CC=CCC(C)C(O)Cc2cc(OC)cc(O)c2C(=O)O1 |
| InChI | InChI | 1.06 | InChI=1S/C33H51NO8/c1-7-12-26(35)22(4)32(39)34-16-11-10-14-21(3)31(38)23(5)29-15-9-8-13-20(2)27(36)18-24-17-25(41-6)19-28(37)30(24)33(40)42-29/h8-11,17,19-23,26-27,29,31,35-38H,7,12-16,18H2,1-6H3,(H,34,39)/b9-8-,11-10-/t20-,21+,22+,23+,26-,27+,29-,31+/m0/s1 |
| InChIKey | InChI | 1.06 | UXPPKIOUXFFKDI-QGMVIAOPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H](O)[C@@H](C)C(=O)NC\C=C/C[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1C\C=C/C[C@H](C)[C@H](O)Cc2cc(OC)cc(O)c2C(=O)O1 |
| SMILES | CACTVS | 3.385 | CCC[CH](O)[CH](C)C(=O)NCC=CC[CH](C)[CH](O)[CH](C)[CH]1CC=CC[CH](C)[CH](O)Cc2cc(OC)cc(O)c2C(=O)O1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC[C@@H]([C@@H](C)C(=O)NC/C=C\C[C@@H](C)[C@H]([C@H](C)[C@@H]1C/C=C\C[C@@H]([C@@H](Cc2cc(cc(c2C(=O)O1)O)OC)O)C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC(C(C)C(=O)NCC=CCC(C)C(C(C)C1CC=CCC(C(Cc2cc(cc(c2C(=O)O1)O)OC)O)C)O)O |
