N-[2-[5,14,17,23,29-pentakis(2-azanylethyl)-20,26-bis(1-hydroxyethyl)-11-[(4-hydroxyphenyl)methyl]-8-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decakis(oxidanylidene)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]ethyl]nonanamide pentahydrochloride

Systemtic Name: N-[2-[5,14,17,23,29-pentakis(2-azanylethyl)-20,26-bis(1-hydroxyethyl)-11-[(4-hydroxyphenyl)methyl]-8-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decakis(oxidanylidene)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]ethyl]nonanamide pentahydrochloride Openeye Name: N-[2-[5,14,17,23,29-pentakis(2-aminoethyl)-20,26-bis(1-hydroxyethyl)-11-[(4-hydroxyphenyl)methyl]-8-isobutyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]ethyl]nonanamide pentahydrochloride CAS Name: N-[2-[5,14,17,23,29-pentakis(2-aminoethyl)-20,26-bis(1-hydroxyethyl)-11-[(4-hydroxyphenyl)methyl]-8-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]ethyl]nonanamide pentahydrochloride IUPAC Name: N-[2-[5,14,17,23,29-pentakis(2-aminoethyl)-20,26-bis(1-hydroxyethyl)-11-[(4-hydroxyphenyl)methyl]-8-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]ethyl]nonanamide pentahydrochloride Traditional Name: N-[2-[5,14,17,23,29-pentakis(2-aminoethyl)-11-(4-hydroxybenzyl)-20,26-bis(1-hydroxyethyl)-8-isobutyl-3,6,9,12,15,18,21,24,27,30-decaketo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]ethyl]pelargonamide pentahydrochloride Formula: C56H103Cl5N16O14 MolecularWeight: 1401.78082

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(=O)NCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCN)C(C)O)CCN)C(C)O)CCN)CCN)CC2=CC=C(C=C2)O)CC(C)C)CCN.Cl.Cl.Cl.Cl.Cl

Isomeric SMILES

CCCCCCCCC(=O)NCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCN)C(C)O)CCN)C(C)O)CCN)CCN)CC2=CC=C(C=C2)O)CC(C)C)CCN.Cl.Cl.Cl.Cl.Cl

InChI

InChI=1S/C56H98N16O14.5ClH/c1-6-7-8-9-10-11-12-44(76)62-28-22-41-50(80)63-37(18-24-58)49(79)69-42(29-31(2)3)53(83)70-43(30-34-13-15-35(75)16-14-34)54(84)65-36(17-23-57)47(77)64-39(20-26-60)51(81)71-46(33(5)74)56(86)68-40(21-27-61)52(82)72-45(32(4)73)55(85)67-38(19-25-59)48(78)66-41;;;;;/h13-16,31-33,36-43,45-46,73-75H,6-12,17-30,57-61H2,1-5H3,(H,62,76)(H,63,80)(H,64,77)(H,65,84)(H,66,78)(H,67,85)(H,68,86)(H,69,79)(H,70,83)(H,71,81)(H,72,82);5*1H