(3S,6R,9S,12S)-9-[(4-hydroxyphenyl)methyl]-3-methyl-12-(phenylmethyl)-6-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

Systemtic Name: (3S,6R,9S,12S)-9-[(4-hydroxyphenyl)methyl]-3-methyl-12-(phenylmethyl)-6-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone Openeye Name: (3S,6R,9S,12S)-12-benzyl-9-[(4-hydroxyphenyl)methyl]-3-methyl-6-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone CAS Name: (3S,6R,9S,12S)-9-[(4-hydroxyphenyl)methyl]-6-(mercaptomethyl)-3-methyl-12-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone IUPAC Name: (3S,6R,9S,12S)-12-benzyl-9-[(4-hydroxyphenyl)methyl]-3-methyl-6-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone Traditional Name: (3S,6R,9S,12S)-12-benzyl-9-(4-hydroxybenzyl)-6-(mercaptomethyl)-3-methyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone Formula: C26H31N5O6S MolecularWeight: 541.61924

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H31N5O6S/c1-15-23(34)27-13-22(33)29-19(11-16-5-3-2-4-6-16)24(35)30-20(12-17-7-9-18(32)10-8-17)25(36)31-21(14-38)26(37)28-15/h2-10,15,19-21,32,38H,11-14H2,1H3,(H,27,34)(H,28,37)(H,29,33)(H,30,35)(H,31,36)/t15-,19-,20-,21-/m0/s1