1-[3-[(2S,5S,8S,11R,14S,17S,20S,23S,26S)-5,14-bis[(2S)-butan-2-yl]-23-(hydroxymethyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonakis(oxidanylidene)-20-(phenylmethyl)-8,17-di(propan-2-yl)-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]urea

Systemtic Name: 1-[3-[(2S,5S,8S,11R,14S,17S,20S,23S,26S)-5,14-bis[(2S)-butan-2-yl]-23-(hydroxymethyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonakis(oxidanylidene)-20-(phenylmethyl)-8,17-di(propan-2-yl)-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]urea Openeye Name: 3-[(2S,5S,8S,11R,14S,17S,20S,23S,26S)-20-benzyl-23-(hydroxymethyl)-8,17-diisopropyl-5,14-bis[(1S)-1-methylpropyl]-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propylurea CAS Name: 3-[(2S,5S,8S,11R,14S,17S,20S,23S,26S)-5,14-bis[(2S)-butan-2-yl]-23-(hydroxymethyl)-11-(mercaptomethyl)-26-[2-(methylthio)ethyl]-3,6,9,12,15,18,21,24,27-nonaoxo-20-(phenylmethyl)-8,17-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propylurea IUPAC Name: 3-[(2S,5S,8S,11R,14S,17S,20S,23S,26S)-20-benzyl-5,14-bis[(2S)-butan-2-yl]-23-(hydroxymethyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-8,17-di(propan-2-yl)-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propylurea Traditional Name: 3-[(2S,5S,8S,11R,14S,17S,20S,23S,26S)-20-benzyl-8,17-diisopropyl-3,6,9,12,15,18,21,24,27-nonaketo-11-(mercaptomethyl)-23-methylol-5,14-bis[(1S)-1-methylpropyl]-26-[2-(methylthio)ethyl]-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propylurea Formula: C48H79N11O11S2 MolecularWeight: 1050.33796

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=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)CCCNC(=O)N)CCSC)CO)CC2=CC=CC=C2)C(C)C)C(C)CC)CS)C(C)C

Isomeric SMILES

CC[C@H](C)[C@H]1C(=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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=O)N)CCSC)CO)CC2=CC=CC=C2)C(C)C)[C@@H](C)CC)CS)C(C)C

InChI

InChI=1S/C48H79N11O11S2/c1-10-27(7)37-46(68)57-36(26(5)6)45(67)55-34(24-71)43(65)59-38(28(8)11-2)47(69)56-35(25(3)4)44(66)53-32(22-29-16-13-12-14-17-29)41(63)54-33(23-60)42(64)52-31(19-21-72-9)39(61)51-30(40(62)58-37)18-15-20-50-48(49)70/h12-14,16-17,25-28,30-38,60,71H,10-11,15,18-24H2,1-9H3,(H,51,61)(H,52,64)(H,53,66)(H,54,63)(H,55,67)(H,56,69)(H,57,68)(H,58,62)(H,59,65)(H3,49,50,70)/t27-,28-,30-,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1