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71486-22-1 molecular structure
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methyl (1R,9R,10S,11R,12S,19S)-11-(acetyloxy)-12-ethyl-4-[(1R,14S)-16-ethyl-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate

ChemBase ID: 72727
Molecular Formular: C45H54N4O8
Molecular Mass: 778.93226
Monoisotopic Mass: 778.39416471
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)[C@@]13[C@@H](N2C)[C@@]([C@@H]([C@@]2([C@H]1N(CC=C2)CC3)CC)OC(=O)C)(O)C(=O)OC)OC)C1(C[C@@H]2CN(CC(=C2)CC)Cc2c1[nH]c1c2cccc1)C(=O)OC
Canonical SMILES:
CCC1=C[C@H]2CN(C1)Cc1c3ccccc3[nH]c1C(C2)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]32CCN2[C@@H]3[C@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C
InChI:
InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28?,37-,38-,39-,42+,43-,44?,45+/m1/s1
InChIKey:
GBABOYUKABKIAF-QXHOIRNBSA-N

Cite this record

CBID:72727 http://www.chembase.cn/molecule-72727.html

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