KAL

Kalimantacin

Created:2019-01-21
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count87
Chiral Atom Count5
Bond Count86
Aromatic Bond Count0
2D diagram of KAL

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Chemical Component Summary

NameKalimantacin
Synonymsbatumin
Systematic Name (OpenEye OEToolkits)(2~{E},5~{R},10~{Z},12~{E},15~{S},19~{R})-20-[[(2~{R},3~{R})-3-aminocarbonyloxy-2-methyl-butanoyl]amino]-3,5,15-trimethyl-7-methylidene-19-oxidanyl-17-oxidanylidene-icosa-2,10,12-trienoic acid
FormulaC30 H48 N2 O7
Molecular Weight548.711
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[CH](CC=CC=CCCC(=C)C[CH](C)CC(C)=CC(O)=O)CC(=O)C[CH](O)CNC(=O)[CH](C)[CH](C)OC(N)=O
SMILESOpenEye OEToolkits2.0.6CC(CC=CC=CCCC(=C)CC(C)CC(=CC(=O)O)C)CC(=O)CC(CNC(=O)C(C)C(C)OC(=O)N)O
Canonical SMILESCACTVS3.385 C[C@@H](C\C=C\C=C/CCC(=C)C[C@@H](C)C\C(C)=C\C(O)=O)CC(=O)C[C@@H](O)CNC(=O)[C@H](C)[C@@H](C)OC(N)=O
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@@H](C/C=C/C=C\CCC(=C)C[C@@H](C)C/C(=C/C(=O)O)/C)CC(=O)C[C@H](CNC(=O)[C@H](C)[C@@H](C)OC(=O)N)O
InChIInChI1.03 InChI=1S/C30H48N2O7/c1-20(14-22(3)15-23(4)17-28(35)36)12-10-8-7-9-11-13-21(2)16-26(33)18-27(34)19-32-29(37)24(5)25(6)39-30(31)38/h7-9,11,17,21-22,24-25,27,34H,1,10,12-16,18-19H2,2-6H3,(H2,31,38)(H,32,37)(H,35,36)/b8-7-,11-9+,23-17+/t21-,22+,24+,25+,27+/m0/s1
InChIKeyInChI1.03 GENAAYFYLGYPIQ-DPTWSAQQSA-N

Related Resource References

Resource NameReference
PubChem 146014955