E6S
Summary
Name: | (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione |
Formula: | C29 H49 N3 O4 |
Formal charge: | 0 |
Formula weight: | 503.717 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione |
OpenEye OEToolkits | 2.0.6 | (3~{S},14~{R},16~{S})-16-[1,1-bis(oxidanyl)-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C2(N(C(CCCCCCCCC(C)CC(C(O)(CNCc1cc(ccc1)C(C)C)O)NC2=O)=O)C)C |
InChI | InChI | 1.03 | InChI=1S/C29H49N3O4/c1-21(2)25-15-12-14-24(18-25)19-30-20-29(35,36)26-17-22(3)13-10-8-6-7-9-11-16-27(33)32(5)23(4)28(34)31-26/h12,14-15,18,21-23,26,30,35-36H,6-11,13,16-17,19-20H2,1-5H3,(H,31,34)/t22-,23+,26+/m1/s1 |
InChIKey | InChI | 1.03 | PVWMLHVFMZYBAR-UMFSSWHCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1cccc(CNCC(O)(O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1 |
SMILES | CACTVS | 3.385 | CC(C)c1cccc(CNCC(O)(O)[CH]2C[CH](C)CCCCCCCCC(=O)N(C)[CH](C)C(=O)N2)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1CCCCCCCCC(=O)N([C@H](C(=O)N[C@@H](C1)C(CNCc2cccc(c2)C(C)C)(O)O)C)C |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1CCCCCCCCC(=O)N(C(C(=O)NC(C1)C(CNCc2cccc(c2)C(C)C)(O)O)C)C |