(phenylmethyl) N-[4-[(1S,5S,8S,11R,14S,17S,18S,19R,20R)-11-(1H-indol-3-ylmethyl)-18,19,20-tris(oxidanyl)-5-[(1S)-1-oxidanylethyl]-4,7,10,13,16-pentakis(oxidanylidene)-14-(phenylmethyl)-21-oxa-3,6,9,12,15-pentazabicyclo[15.3.1]henicosan-8-yl]butyl]carbamate

Systemtic Name: (phenylmethyl) N-[4-[(1S,5S,8S,11R,14S,17S,18S,19R,20R)-11-(1H-indol-3-ylmethyl)-18,19,20-tris(oxidanyl)-5-[(1S)-1-oxidanylethyl]-4,7,10,13,16-pentakis(oxidanylidene)-14-(phenylmethyl)-21-oxa-3,6,9,12,15-pentazabicyclo[15.3.1]henicosan-8-yl]butyl]carbamate Openeye Name: benzyl N-[4-[(1S,5S,8S,11R,14S,17S,18S,19R,20R)-14-benzyl-18,19,20-trihydroxy-5-[(1S)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-4,7,10,13,16-pentaoxo-21-oxa-3,6,9,12,15-pentazabicyclo[15.3.1]henicosan-8-yl]butyl]carbamate CAS Name: N-[4-[(1S,5S,8S,11R,14S,17S,18S,19R,20R)-18,19,20-trihydroxy-5-[(1S)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-4,7,10,13,16-pentaoxo-14-(phenylmethyl)-21-oxa-3,6,9,12,15-pentazabicyclo[15.3.1]heneicosan-8-yl]butyl]carbamic acid (phenylmethyl) ester IUPAC Name: benzyl N-[4-[(1S,5S,8S,11R,14S,17S,18S,19R,20R)-14-benzyl-18,19,20-trihydroxy-5-[(1S)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-4,7,10,13,16-pentaoxo-21-oxa-3,6,9,12,15-pentazabicyclo[15.3.1]henicosan-8-yl]butyl]carbamate Traditional Name: N-[4-[(1S,5S,8S,11R,14S,17S,18S,19R,20R)-14-benzyl-18,19,20-trihydroxy-5-[(1S)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-4,7,10,13,16-pentaketo-21-oxa-3,6,9,12,15-pentazabicyclo[15.3.1]heneicosan-8-yl]butyl]carbamic acid benzyl ester Formula: C45H55N7O12 MolecularWeight: 885.9579

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C1C(=O)NCC2C(C(C(C(O2)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCNC(=O)OCC3=CC=CC=C3)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)O)O)O)O

Isomeric SMILES

C[C@@H]([C@H]1C(=O)NC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCNC(=O)OCC3=CC=CC=C3)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)O)O)O)O

InChI

InChI=1S/C45H55N7O12/c1-25(53)35-43(60)48-23-34-36(54)37(55)38(56)39(64-34)44(61)51-32(20-26-12-4-2-5-13-26)41(58)50-33(21-28-22-47-30-17-9-8-16-29(28)30)42(59)49-31(40(57)52-35)18-10-11-19-46-45(62)63-24-27-14-6-3-7-15-27/h2-9,12-17,22,25,31-39,47,53-56H,10-11,18-21,23-24H2,1H3,(H,46,62)(H,48,60)(H,49,59)(H,50,58)(H,51,61)(H,52,57)/t25-,31-,32-,33+,34-,35-,36-,37+,38-,39-/m0/s1