CY9
Summary
| Name: | (3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate |
| Synonyms: | Cytochalasin D |
| Formula: | C30 H37 N O6 |
| Formal charge: | 0 |
| Formula weight: | 507.618 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1NC(C3C12C(C=CCC(C(=O)C(O)(C=CC2OC(=O)C)C)C)C(O)/C(=C)C3C)Cc4ccccc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1C/C=C/[C@H]2[C@H](O)C(=C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23[C@H](OC(C)=O)/C=C/[C@@](C)(O)C1=O |
| SMILES | CACTVS | 3.341 | C[CH]1CC=C[CH]2[CH](O)C(=C)[CH](C)[CH]3[CH](Cc4ccccc4)NC(=O)[C]23[CH](OC(C)=O)C=C[C](C)(O)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1C\C=C\[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](\C=C\[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3Cc4ccccc4)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3Cc4ccccc4)C)O |
| InChI | InChI | 1.03 | InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,26+,29+,30+/m0/s1 |
| InChIKey | InChI | 1.03 | SDZRWUKZFQQKKV-JHADDHBZSA-N |
