(3S,6S,9S,12S,15S,18S)-9-(4-azanylbutyl)-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-3,15-bis(phenylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

Systemtic Name: (3S,6S,9S,12S,15S,18S)-9-(4-azanylbutyl)-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-3,15-bis(phenylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone Openeye Name: (3S,6S,9S,12S,15S,18S)-9-(4-aminobutyl)-3,15-dibenzyl-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone CAS Name: (3S,6S,9S,12S,15S,18S)-9-(4-aminobutyl)-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-3,15-bis(phenylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]heneicosane-2,5,8,11,14,17-hexone IUPAC Name: (3S,6S,9S,12S,15S,18S)-9-(4-aminobutyl)-3,15-dibenzyl-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone Traditional Name: (3S,6S,9S,12S,15S,18S)-9-(4-aminobutyl)-3,15-dibenzyl-6-(4-hydroxybenzyl)-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]heneicosane-2,5,8,11,14,17-triquinone Formula: C49H56N8O7 MolecularWeight: 869.01834

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)CCCCN)CC5=CNC6=CC=CC=C65)CC7=CC=CC=C7

Isomeric SMILES

C1C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)CCCCN)CC5=CNC6=CC=CC=C65)CC7=CC=CC=C7

InChI

InChI=1S/C49H56N8O7/c50-24-10-9-18-38-44(59)53-39(27-33-20-22-35(58)23-21-33)46(61)56-42(28-32-14-5-2-6-15-32)49(64)57-25-11-19-43(57)48(63)55-40(26-31-12-3-1-4-13-31)45(60)54-41(47(62)52-38)29-34-30-51-37-17-8-7-16-36(34)37/h1-8,12-17,20-23,30,38-43,51,58H,9-11,18-19,24-29,50H2,(H,52,62)(H,53,59)(H,54,60)(H,55,63)(H,56,61)/t38-,39-,40-,41-,42-,43-/m0/s1