(Q104969362)

English

13-[3-Butan-2-yl-21-(2-carboxyethyl)-9-(carboxymethyl)-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-25-yl]-3-hydroxytetradecanoic acid

group of stereoisomers with the chemical formula C₅₅H₉₅N₇O₁₆

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Statements

instance of

group of stereoisomers

0 references

subclass of

biogenic cyclopeptide

1 reference

inferred from

biogenic cyclopeptide

mass

1,109.6835299600002 dalton

1 reference

based on heuristic

inferred from InChI

chemical formula

C₅₅H₉₅N₇O₁₆

0 references

canonical SMILES

CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)CC(C(C)CCCCCCCCCC(O)CC(=O)O)OC1=O

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Identifiers

InChI

InChI=1S/C55H95N7O16/c1-12-34(10)48-55(77)78-42(35(11)20-18-16-14-13-15-17-19-21-36(63)27-45(67)68)29-43(64)56-37(22-23-44(65)66)49(71)57-38(24-30(2)3)50(72)58-39(25-31(4)5)52(74)61-47(33(8)9)54(76)60-41(28-46(69)70)51(73)59-40(26-32(6)7)53(75)62-48/h30-42,47-48,63H,12-29H2,1-11H3,(H,56,64)(H,57,71)(H,58,72)(H,59,73)(H,60,76)(H,61,74)(H,62,75)(H,65,66)(H,67,68)(H,69,70)

0 references

InChIKey

CSJRBDJGUADNET-UHFFFAOYSA-N

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PubChem CID

162880518

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

CSJRBDJGUADNET-UHFFFAOYSA-N

(Q104969362)

13-[3-Butan-2-yl-21-(2-carboxyethyl)-9-(carboxymethyl)-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-25-yl]-3-hydroxytetradecanoic acid

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