(Q105298611)

English

(23E)-35-ethyl-31-hydroxy-3,15-diisopropyl-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0⁶,¹⁰]hentetraconta-21,23-dien-2,5,11,14,17,20,29,37-octone

group of stereoisomers with the chemical formula C₅₆H₉₄N₆O₁₃

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instance of

group of stereoisomers

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subclass of

biogenic cyclopeptide

1 reference

inferred from

biogenic cyclopeptide

mass

1,058.687887068 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₅₆H₉₄N₆O₁₃

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canonical SMILES

O=C1C=C(OC)C(=CCC(C)C(OC(=O)C(C)C(O)CCCC(OC(=O)C2N(C(=O)C(N(C(=O)C3N(C(=O)C(N(C(=O)C(N(C(=O)C(N1C)C(C)CC)C)C(C)C)C)COC)CCC3)C)C(C)C)CCC2)CC)C)C

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isomeric SMILES

CCC1CCCC(O)C(C)C(=O)OC(C)C(C)C/C=C(\C)C(OC)=CC(=O)N(C)C(C(C)CC)C(=O)N(C)C(C(C)C)C(=O)N(C)C(COC)C(=O)N2CCCC2C(=O)N(C)C(C(C)C)C(=O)N2CCCC2C(=O)O1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C56H94N6O13/c1-18-35(7)49-53(68)60(15)47(33(3)4)52(67)57(12)43(32-72-16)51(66)61-29-21-24-41(61)50(65)59(14)48(34(5)6)54(69)62-30-22-25-42(62)56(71)75-40(19-2)23-20-26-44(63)38(10)55(70)74-39(11)36(8)27-28-37(9)45(73-17)31-46(64)58(49)13/h28,31,33-36,38-44,47-49,63H,18-27,29-30,32H2,1-17H3/b37-28+,45-31?

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InChIKey

VXNKUFHPWIHJDR-LMKVHSKSSA-N

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(Q105298611)

(23E)-35-ethyl-31-hydroxy-3,15-diisopropyl-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0⁶,¹⁰]hentetraconta-21,23-dien-2,5,11,14,17,20,29,37-octone

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