A1D78
Summary
| Name: | 1-[[(2~{S},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{S},14~{b}~{S})-10-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,4~{a},6~{a},6~{b},9,9,12~{a}-heptamethyl-13-oxidanylidene-3,4,5,6,6~{a},7,8,8~{a},10,11,12,14~{b}-dodecahydro-1~{H}-picen-2-yl]methyl]-3-(oxan-4-ylmethyl)urea |
| Formula: | C43 H70 N2 O9 |
| Formal charge: | 0 |
| Formula weight: | 759.024 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[[(2~{S},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{S},14~{b}~{S})-10-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,4~{a},6~{a},6~{b},9,9,12~{a}-heptamethyl-13-oxidanylidene-3,4,5,6,6~{a},7,8,8~{a},10,11,12,14~{b}-dodecahydro-1~{H}-picen-2-yl]methyl]-3-(oxan-4-ylmethyl)urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C43H70N2O9/c1-38(2)30-8-13-43(7)35(41(30,5)12-9-31(38)54-36-34(50)33(49)32(48)29(23-46)53-36)28(47)20-26-27-21-39(3,14-15-40(27,4)16-17-42(26,43)6)24-45-37(51)44-22-25-10-18-52-19-11-25/h20,25,27,29-36,46,48-50H,8-19,21-24H2,1-7H3,(H2,44,45,51)/t27-,29-,30+,31+,32-,33+,34+,35-,36-,39+,40-,41+,42-,43-/m1/s1 |
| InChIKey | InChI | 1.06 | KTKHYIGPRVWPJO-JCYQZLALSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]1(CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]2C1)CNC(=O)NCC7CCOCC7 |
| SMILES | CACTVS | 3.385 | C[C]1(CC[C]2(C)CC[C]3(C)C(=CC(=O)[CH]4[C]5(C)CC[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)C(C)(C)[CH]5CC[C]34C)[CH]2C1)CNC(=O)NCC7CCOCC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C)CNC(=O)NCC7CCOCC7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)O)C)C(=O)C=C5C3(CCC6(C5CC(CC6)(C)CNC(=O)NCC7CCOCC7)C)C)C)C |
