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(3S,6R,9R,14R,17S,20S)-N-[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-6-azanyl-1-oxidanylidene-hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-6-(acetamidomethylsulfanylmethyl)-9-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-(2-azanyl-2-oxidanylidene-ethyl)-17-methyl-2,5,8,16,19-pentakis(oxidanylidene)-11,12-dithia-1,4,7,15

Systemtic Name:	(3S,6R,9R,14R,17S,20S)-N-[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-6-azanyl-1-oxidanylidene-hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-6-(acetamidomethylsulfanylmethyl)-9-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-(2-azanyl-2-oxidanylidene-ethyl)-17-methyl-2,5,8,16,19-pentakis(oxidanylidene)-11,12-dithia-1,4,7,15
Openeye Name:	(3S,6R,9R,14R,17S,20S)-6-(acetamidomethylsulfanylmethyl)-N-[2-[(2S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1R)-1-(acetamidomethylsulfanylmethyl)-2-amino-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-5-amino-pentyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]-9-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-3-(2-amino-2-oxo-ethyl)-17-methyl-2,5,8,16,19-pentaoxo-11,12-dithia-1,4,7,15,18-pentazabicyclo[18.3.0]tricosane-14-carboxamide
CAS Name:	(3S,6R,9R,14R,17S,20S)-N-[2-[(2S)-2-[[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-(acetamidomethylthio)-1-amino-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-2-oxoethyl]-6-[(acetamidomethylthio)methyl]-9-[[(2S,3S)-2-amino-3-methyl-1-oxopentyl]amino]-3-(2-amino-2-oxoethyl)-17-methyl-2,5,8,16,19-pentaoxo-11,12-dithia-1,4,7,15,18-pentazabicyclo[18.3.0]tricosane-14-carboxamide
IUPAC Name:	(3S,6R,9R,14R,17S,20S)-N-[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-amino-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-(acetamidomethylsulfanylmethyl)-9-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(2-amino-2-oxoethyl)-17-methyl-2,5,8,16,19-pentaoxo-11,12-dithia-1,4,7,15,18-pentazabicyclo[18.3.0]tricosane-14-carboxamide
Traditional Name:	(3S,6R,9R,14R,17S,20S)-6-[(acetamidomethylthio)methyl]-N-[2-[(2S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1R)-1-[(acetamidomethylthio)methyl]-2-amino-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-5-amino-pentyl]carbamoyl]pyrrolidino]-2-keto-ethyl]-3-(2-amino-2-keto-ethyl)-9-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-2,5,8,16,19-pentaketo-17-methyl-11,12-dithia-1,4,7,15,18-pentazabicyclo[18.3.0]tricosane-14-carboxamide
Formula:	C₆₁H₉₆N₁₈O₁₈S₄
MolecularWeight:	1497.78474

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC1CSSCC(NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC(=O)C(NC1=O)CSCNC(=O)C)CC(=O)N)C)C(=O)NCC(=O)N3CCCC3C(=O)NC(CCCCN)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CO)C(=O)NC(CSCNC(=O)C)C(=O)N)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC1=O)CSCNC(=O)C)CC(=O)N)C)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CSCNC(=O)C)C(=O)N)N

InChI

InChI=1S/C61H96N18O18S4/c1-6-31(2)49(64)60(96)77-44-28-101-100-27-43(75-51(87)32(3)69-58(94)46-13-10-20-79(46)61(97)39(22-47(63)84)72-56(92)42(76-57(44)93)26-99-30-68-34(5)82)52(88)66-23-48(85)78-19-9-12-45(78)59(95)70-37(11-7-8-18-62)53(89)71-38(21-35-14-16-36(83)17-15-35)54(90)73-40(24-80)55(91)74-41(50(65)86)25-98-29-67-33(4)81/h14-17,31-32,37-46,49,80,83H,6-13,18-30,62,64H2,1-5H3,(H2,63,84)(H2,65,86)(H,66,88)(H,67,81)(H,68,82)(H,69,94)(H,70,95)(H,71,89)(H,72,92)(H,73,90)(H,74,91)(H,75,87)(H,76,93)(H,77,96)/t31-,32-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,49-/m0/s1

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