E6V

(3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione

Created: 2017-12-04
Last modified:  2020-06-03

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count95
Chiral Atom Count5
Bond Count97
Aromatic Bond Count6
2D diagram of E6V
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
Systematic Name (OpenEye OEToolkits)(3~{S},14~{R},16~{S})-16-[(1~{R})-2-[[(4~{S})-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]amino]-1-oxidanyl-ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
FormulaC33 H55 N3 O4
Molecular Weight557.807
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1(N(C(CCCCCCCCC(CC(NC1=O)C(CNC2CC(C)(C)Oc3c2cc(cc3)C(C)C)O)C)=O)C)C
SMILESCACTVS3.385C[CH]1CCCCCCCCC(=O)N(C)[CH](C)C(=O)N[CH](C1)[CH](O)CN[CH]2CC(C)(C)Oc3ccc(cc23)C(C)C
SMILESOpenEye OEToolkits2.0.6CC1CCCCCCCCC(=O)N(C(C(=O)NC(C1)C(CNC2CC(Oc3c2cc(cc3)C(C)C)(C)C)O)C)C
Canonical SMILESCACTVS3.385 C[C@@H]1CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N[C@@H](C1)[C@H](O)CN[C@H]2CC(C)(C)Oc3ccc(cc23)C(C)C
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@@H]1CCCCCCCCC(=O)N([C@H](C(=O)N[C@@H](C1)[C@@H](CN[C@H]2CC(Oc3c2cc(cc3)C(C)C)(C)C)O)C)C
InChIInChI1.03 InChI=1S/C33H55N3O4/c1-22(2)25-16-17-30-26(19-25)28(20-33(5,6)40-30)34-21-29(37)27-18-23(3)14-12-10-8-9-11-13-15-31(38)36(7)24(4)32(39)35-27/h16-17,19,22-24,27-29,34,37H,8-15,18,20-21H2,1-7H3,(H,35,39)/t23-,24+,27+,28+,29-/m1/s1
InChIKeyInChI1.03 MNENNUUKHSBOKZ-BEOVBFIISA-N

Related Resource References

Resource NameReference
Pharos CHEMBL558488
PubChem 42636932
ChEMBL CHEMBL558488