A1A9B

(10S,11R,12S,15S,18S)-15-(2-amino-2-oxoethyl)-10,11,23-trihydroxy-18-{[(3R)-3-methyl-2-oxopentanoyl]amino}-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0(2,7).0(6,10)]tetracosa-1(24),2,4,6,20,22-hexaene-12-carboxamide

Created:2024-09-23
Last modified:  2025-03-19

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Chemical Details

Formal Charge0
Atom Count87
Chiral Atom Count6
Bond Count90
Aromatic Bond Count12
2D diagram of A1A9B
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Chemical Component Summary

Name(10S,11R,12S,15S,18S)-15-(2-amino-2-oxoethyl)-10,11,23-trihydroxy-18-{[(3R)-3-methyl-2-oxopentanoyl]amino}-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0(2,7).0(6,10)]tetracosa-1(24),2,4,6,20,22-hexaene-12-carboxamide
FormulaC33 H38 N6 O10
Molecular Weight678.689
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC[CH](C)C(=O)C(=O)N[CH]1Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C]4(O)[CH](O)[CH](NC(=O)[CH](CC(N)=O)NC1=O)C(=O)NC=CC
SMILESOpenEye OEToolkits2.0.7CCC(C)C(=O)C(=O)NC1Cc2ccc(c(c2)-c3cccc4c3NC(=O)C4(C(C(NC(=O)C(NC1=O)CC(=O)N)C(=O)NC=CC)O)O)O
Canonical SMILESCACTVS3.385 CC[C@@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C@@]4(O)[C@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N\C=C/C
Canonical SMILESOpenEye OEToolkits2.0.7 CC[C@@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(c(c2)-c3cccc4c3NC(=O)[C@]4([C@@H]([C@H](NC(=O)[C@@H](NC1=O)CC(=O)N)C(=O)N/C=C\C)O)O)O
InChIInChI1.06 InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/b11-4-/t15-,20+,21+,25+,27-,33+/m1/s1
InChIKeyInChI1.06 ZIAXNZCTODBCKW-NKGUOCGVSA-N

Related Resource References

Resource NameReference
PubChem 10532551
ChEBI CHEBI:66246