(Q105196508)

English

Maytansinolisobutyrate

chemical compound

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instance of

type of chemical entity

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subclass of

(1S,3R,5S,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoate

1 reference

based on heuristic

inferred from SMILES

(16E,18E)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-methylpropanoate

1 reference

based on heuristic

inferred from SMILES

mass

634.265708636 dalton

1 reference

1 reference

C₃₂H₄₃ClN₂O₉

0 references

canonical SMILES

COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)C)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2

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isomeric SMILES

COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2

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Identifiers

InChI

InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9-,18-10-/t19-,23+,24-,25+,28+,31+,32+/m1/s1

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InChIKey

OPQNCARIZFLNLF-HSBZPDDFSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105196508)

Maytansinolisobutyrate

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