8FF
Summary
| Name: | (4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]ethyl]-1-(1~{H}-pyrrol-2-yl)octan-1-one |
| Formula: | C33 H49 N O3 |
| Formal charge: | 0 |
| Formula weight: | 507.747 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]ethyl]-1-(1~{H}-pyrrol-2-yl)octan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C33H49NO3/c1-5-6-9-25(14-17-30(35)29-11-8-19-34-29)22(2)27-15-16-28-26(10-7-18-33(27,28)4)13-12-24-20-31(36)23(3)32(37)21-24/h8,11-13,19,22,25,27-28,31-32,34,36-37H,3,5-7,9-10,14-18,20-21H2,1-2,4H3/b26-13+/t22-,25+,27-,28+,31-,32-,33-/m1/s1 |
| InChIKey | InChI | 1.03 | LSFVNCITLLLHBJ-LTRSXRPOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@@H](CCC(=O)c1[nH]ccc1)[C@@H](C)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C\4C[C@@H](O)C(=C)[C@H](O)C\4 |
| SMILES | CACTVS | 3.385 | CCCC[CH](CCC(=O)c1[nH]ccc1)[CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCC[C@@H](CCC(=O)c1ccc[nH]1)[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](C(=C)[C@@H](C4)O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCC(CCC(=O)c1ccc[nH]1)C(C)C2CCC3C2(CCCC3=CC=C4CC(C(=C)C(C4)O)O)C |
