(Q104985967)

English

methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate

chemical compound

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type of chemical entity

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subclass of

cyclic tetrapyrrole

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mass

622.2791349359999 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate

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based on heuristic

inferred from InChI

chemical formula

C₃₆H₃₈N₄O₆

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canonical SMILES

O=C(OC)CCC1C2=NC(=CC=3NC(C=C4N=C(C=C5NC=6C(C(=O)C(O)(C(=O)OC)C26)=C5C)C(=C4C)CC)=C(C=C)C3C)C1C

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isomeric SMILES

C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C

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Identifiers

InChI

InChI=1S/C36H38N4O6/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)45-7)32(39-25)31-33-30(34(42)36(31,44)35(43)46-8)19(6)26(40-33)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,37,40,44H,1,10-12H2,2-8H3/b23-13-,24-14-,25-13-,26-15-,27-14-,28-15-,32-31+/t18-,22-,36-/m0/s1

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InChIKey

DOFYAVLOCYRMIV-LOAKPLFLSA-N

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(Q104985967)

methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate

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