(3S,6S,9S,12S,15S)-6,9-bis(4-azanylbutyl)-3-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-15-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

Systemtic Name: (3S,6S,9S,12S,15S)-6,9-bis(4-azanylbutyl)-3-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-15-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone Openeye Name: (3S,6S,9S,12S,15S)-6,9-bis(4-aminobutyl)-15-benzyl-3-[(4-hydroxyphenyl)methyl]-12-isobutyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone CAS Name: (3S,6S,9S,12S,15S)-6,9-bis(4-aminobutyl)-3-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-15-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone IUPAC Name: (3S,6S,9S,12S,15S)-6,9-bis(4-aminobutyl)-15-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone Traditional Name: (3S,6S,9S,12S,15S)-6,9-bis(4-aminobutyl)-15-benzyl-3-(4-hydroxybenzyl)-12-isobutyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-triquinone Formula: C38H56N8O7 MolecularWeight: 736.90064

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)CCCCN)CCCCN

Isomeric SMILES

CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)CCCCN)CCCCN

InChI

InChI=1S/C38H56N8O7/c1-24(2)20-30-37(52)44-28(12-6-8-18-39)35(50)43-29(13-7-9-19-40)36(51)46-31(22-26-14-16-27(47)17-15-26)34(49)41-23-33(48)42-32(38(53)45-30)21-25-10-4-3-5-11-25/h3-5,10-11,14-17,24,28-32,47H,6-9,12-13,18-23,39-40H2,1-2H3,(H,41,49)(H,42,48)(H,43,50)(H,44,52)(H,45,53)(H,46,51)/t28-,29-,30-,31-,32-/m0/s1