YC0
Summary
| Name: | methyl (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-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]-3-oxidanyl-propanoate |
| Formula: | C33 H46 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 566.728 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}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-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]-3-oxidanyl-propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H46N2O6/c1-19-20-8-9-24-31(4,21(20)16-23(37)26(19)38)13-15-33(6)25-17-30(3,12-10-29(25,2)11-14-32(24,33)5)35-28(40)34-22(18-36)27(39)41-7/h8-9,16,22,25,36,38H,10-15,17-18H2,1-7H3,(H2,34,35,40)/t22-,25+,29+,30+,31-,32+,33-/m0/s1 |
| InChIKey | InChI | 1.06 | PJLZTFVARNCYGK-CPKSEDGTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@H](CO)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)CC[C@@]3(C)[C@@H]2C1)C |
| SMILES | CACTVS | 3.385 | COC(=O)[CH](CO)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)CC[C]3(C)[CH]2C1)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)NC(=O)N[C@@H](CO)C(=O)OC)C)C)C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)NC(=O)NC(CO)C(=O)OC)C)C)C)C)O |
