R42

[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-[(4-methoxy-2-methylidene-4-oxidanylidene-butanoyl)amino]-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate

Created:	2020-08-31
Last modified:	2023-03-22

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1 entries where R42 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	111
Chiral Atom Count	11
Bond Count	116
Aromatic Bond Count	12

2D diagram of R42

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Chemical Component Summary
Name	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-[(4-methoxy-2-methylidene-4-oxidanylidene-butanoyl)amino]-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
Systematic Name (OpenEye OEToolkits)	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-[(4-methoxy-2-methylidene-4-oxidanylidene-butanoyl)amino]-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
Formula	C₄₄ H₅₁ N O₁₅
Molecular Weight	833.873
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COC(=O)CC(=C)C(=O)N[CH]([CH](O)C(=O)O[CH]1C[C]2(O)[CH](OC(=O)c3ccccc3)[CH]4[C](C)([CH](O)C[CH]5OC[C]45OC(C)=O)C(=O)[CH](O)C(=C1C)C2(C)C)c6ccccc6
SMILES	OpenEye OEToolkits	2.0.7	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)C(=C)CC(=O)OC)O)O)OC(=O)c6ccccc6)(CO4)OC(=O)C)O)C)O
Canonical SMILES	CACTVS	3.385	COC(=O)CC(=C)C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(C)=O)C(=O)[C@H](O)C(=C1C)C2(C)C)c6ccccc6
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c5ccccc5)NC(=O)C(=C)CC(=O)OC)O)O)OC(=O)c6ccccc6)(CO4)OC(=O)C)O)C)O
InChI	InChI	1.03	InChI=1S/C44H51NO15/c1-22(18-30(48)56-7)38(52)45-32(25-14-10-8-11-15-25)34(50)40(54)58-27-20-44(55)37(59-39(53)26-16-12-9-13-17-26)35-42(6,36(51)33(49)31(23(27)2)41(44,4)5)28(47)19-29-43(35,21-57-29)60-24(3)46/h8-17,27-29,32-35,37,47,49-50,55H,1,18-21H2,2-7H3,(H,45,52)/t27-,28-,29+,32-,33+,34+,35-,37-,42+,43-,44+/m0/s1
InChIKey	InChI	1.03	LSUIIGXGCDUDML-WZVPYQMASA-N

Related Resource References

Resource Name	Reference
PubChem	167311791

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.