A1ESV
Summary
| Name: | methyl (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{S},6~{a}~{R},13~{S},14~{a}~{S},14~{b}~{R})-13-bromanyl-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]propanoate |
| Formula: | C33 H45 Br N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 629.625 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{S},6~{a}~{R},13~{S},14~{a}~{S},14~{b}~{R})-13-bromanyl-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H45BrN2O5/c1-18-20-9-10-23-31(5)14-12-29(3)11-13-30(4,36-28(40)35-19(2)27(39)41-8)16-24(29)32(31,6)17-25(34)33(23,7)21(20)15-22(37)26(18)38/h9-10,15,19,24-25,38H,11-14,16-17H2,1-8H3,(H2,35,36,40)/t19-,24+,25-,29+,30+,31+,32-,33-/m0/s1 |
| InChIKey | InChI | 1.06 | NQAXHYUAEJTVCP-UUPJVYHUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@H](C)NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=C(O)C(=O)C=C5[C@]4(C)[C@@H](Br)C[C@@]3(C)[C@@H]2C1)C |
| SMILES | CACTVS | 3.385 | COC(=O)[CH](C)NC(=O)N[C]1(C)CC[C]2(C)CC[C]3(C)C4=CC=C5C(=C(O)C(=O)C=C5[C]4(C)[CH](Br)C[C]3(C)[CH]2C1)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C(C(=O)C=C2C1=CC=C3[C@]2([C@H](C[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)NC(=O)N[C@@H](C)C(=O)OC)C)C)C)Br)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C(C(=O)C=C2C1=CC=C3C2(C(CC4(C3(CCC5(C4CC(CC5)(C)NC(=O)NC(C)C(=O)OC)C)C)C)Br)C)O |
