A1CXH
Summary
| Name: | (1R,2R,4aR,8R,8aR)-8-[(3S,5R)-5-(3-hydroxypropyl)-2,4-dioxopyrrolidin-3-yl]-3,8-dimethyl-2-propyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde |
| Formula: | C23 H35 N O4 |
| Formal charge: | 0 |
| Formula weight: | 389.528 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1R,2R,4aR,8R,8aR)-8-[(3S,5R)-5-(3-hydroxypropyl)-2,4-dioxopyrrolidin-3-yl]-3,8-dimethyl-2-propyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde |
| OpenEye OEToolkits | 3.1.0.0 | (1~{R},2~{R},4~{a}~{R},8~{R},8~{a}~{R})-8-[(3~{S},5~{R})-2,4-bis(oxidanylidene)-5-(3-oxidanylpropyl)pyrrolidin-3-yl]-3,8-dimethyl-2-propyl-2,4~{a},5,6,7,8~{a}-hexahydro-1~{H}-naphthalene-1-carbaldehyde |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCCCC1NC(=O)C(C1=O)C1(C)CCCC2C=C(C)C(CCC)C(C=O)C21 |
| InChI | InChI | 1.06 | InChI=1S/C23H35NO4/c1-4-7-16-14(2)12-15-8-5-10-23(3,19(15)17(16)13-26)20-21(27)18(9-6-11-25)24-22(20)28/h12-13,15-20,25H,4-11H2,1-3H3,(H,24,28)/t15-,16+,17-,18-,19-,20+,23-/m1/s1 |
| InChIKey | InChI | 1.06 | TXBIWUNNTHOXGR-MOYIJAONSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@@H]1[C@@H](C=O)[C@H]2[C@H](CCC[C@@]2(C)[C@@H]3C(=O)N[C@H](CCCO)C3=O)C=C1C |
| SMILES | CACTVS | 3.385 | CCC[CH]1[CH](C=O)[CH]2[CH](CCC[C]2(C)[CH]3C(=O)N[CH](CCCO)C3=O)C=C1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCC[C@@H]1[C@H]([C@H]2[C@H](CCC[C@@]2(C)[C@H]3C(=O)[C@H](NC3=O)CCCO)C=C1C)C=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCC1C(C2C(CCCC2(C)C3C(=O)C(NC3=O)CCCO)C=C1C)C=O |
