2-[(1S,48R,51S,55R,57S,60S,68S)-68-[(2S)-butan-2-yl]-60-[(3R)-3,4-dihydroxybutan-2-yl]-23,24-bis(2,5-dioxopyrrol-1-yl)-55-hydroxy-9,12,35,38-tetramethyl-8,11,14,22,25,33,36,39,49,52,58,61,63,66,69,72-hexadecaoxo-18,29,40-trioxa-46-thia-10,13,21,26,34,44,50,53,59,62,64,67,70,73-tetradecazahexacyclo[46.14.11.03,45.04,43.06,41.053,57]triheptaconta-3(45),4(43),5,41-tetraen-51-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-21-nitro-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide;deuteride;(2,5-dioxopyrrolidin-1-yl) 2-[[2-[4-[3-[3-[2-[[2,3-bis(2,5-dioxopyrrol-1-yl)-4-[2-[3-[3-[4-[[1-[[1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutoxy]propoxy]propoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]butanoylamino]acetyl]amino]propanoate

C171H237N38O66S2- — CID 163412859

IUPAC2-[(1S,48R,51S,55R,57S,60S,68S)-68-[(2S)-butan-2-yl]-60-[(3R)-3,4-dihydroxybutan-2-yl]-23,24-bis(2,5-dioxopyrrol-1-yl)-55-hydroxy-9,12,35,38-tetramethyl-8,11,14,22,25,33,36,39,49,52,58,61,63,66,69,72-hexadecaoxo-18,29,40-trioxa-46-thia-10,13,21,26,34,44,50,53,59,62,64,67,70,73-tetradecazahexacyclo[46.14.11.03,45.04,43.06,41.053,57]triheptaconta-3(45),4(43),5,41-tetraen-51-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-21-nitro-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide;deuteride;(2,5-dioxopyrrolidin-1-yl) 2-[[2-[4-[3-[3-[2-[[2,3-bis(2,5-dioxopyrrol-1-yl)-4-[2-[3-[3-[4-[[1-[[1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutoxy]propoxy]propoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]butanoylamino]acetyl]amino]propanoate
SMILESCC(NC(=O)CCCOCCCOCCCOCCNC(=O)C(C(C(=O)NCCOCCCOCCCOCCCC(=O)NCC(=O)NC(C)C(=O)ON1C(=O)CCC1=O)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O)C(=O)NC(C)C(=O)ON1C(=O)CCC1O.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc(O)c([N+](=O)[O-])cc34)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(C)[C@@H](O)CO)C(=O)N2.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc5c(cc34)CC(=O)C(C)NC(=O)C(C)NC(=O)CCCOCCNC(=O)C(N3C(=O)C=CC3=O)C(N3C(=O)C=CC3=O)C(=O)NCCOCCCC(=O)NC(C)C(=O)CC(C)C(=O)O5)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(C)[C@@H](O)CO)C(=O)N2.[2H-]
InChIInChI=1S/C77H103N17O27S.C55H80N10O24.C39H53N11O15S.H/c1-8-35(2)63-71(113)82-30-57(103)86-48-34-122-75-44(27-46(68(110)81-31-58(104)90-63)87-72(114)64(37(4)52(99)33-95)91-70(112)49-26-42(96)32-92(49)76(117)47(29-54(78)100)88-69(48)111)43-24-41-25-51(98)39(6)85-67(109)40(7)84-56(102)12-10-20-120-22-18-80-74(116)66(94-61(107)15-16-62(94)108)65(93-59(105)13-14-60(93)106)73(115)79-17-21-119-19-9-11-55(101)83-38(5)50(97)23-36(3)77(118)121-53(41)28-45(43)89-75;1-35(51(77)61-37(3)55(81)89-65-47(75)18-19-48(65)76)59-39(67)11-5-23-83-25-7-27-85-29-9-31-87-33-21-57-53(79)50(63-43(71)14-15-44(63)72)49(62-41(69)12-13-42(62)70)52(78)56-20-32-86-30-8-28-84-26-6-24-82-22-4-10-38(66)58-34-40(68)60-36(2)54(80)88-64-45(73)16-17-46(64)74;1-4-15(2)31-36(61)42-10-29(56)43-23-14-66-38-19(18-7-24(50(64)65)26(53)8-20(18)46-38)6-21(33(58)41-11-30(57)47-31)44-37(62)32(16(3)27(54)13-51)48-35(60)25-5-17(52)12-49(25)39(63)22(9-28(40)55)45-34(23)59;/h13-16,24,28,35-40,42,46-49,52,63-66,89,95-96,99H,8-12,17-23,25-27,29-34H2,1-7H3,(H2,78,100)(H,79,115)(H,80,116)(H,81,110)(H,82,113)(H,83,101)(H,84,102)(H,85,109)(H,86,103)(H,87,114)(H,88,111)(H,90,104)(H,91,112);12-15,35-37,47,49-50,75H,4-11,16-34H2,1-3H3,(H,56,78)(H,57,79)(H,58,66)(H,59,67)(H,60,68)(H,61,77);7-8,15-17,21-23,25,27,31-32,46,51-54H,4-6,9-14H2,1-3H3,(H2,40,55)(H,41,58)(H,42,61)(H,43,56)(H,44,62)(H,45,59)(H,47,57)(H,48,60);/q;;;-1/t35-,36?,37?,38?,39?,40?,42+,46-,47-,48-,49-,52-,63-,64-,65?,66?;;15-,16?,17+,21-,22-,23-,25-,27-,31-,32-;/m0.0./s1/i;;;1+1
InChIKeyABXGDCWFNDSRFX-IMKUIYMASA-N
MW3946.12 g/mol
LogP-17.34
Rot. Bonds62

About 2-[(1S,48R,51S,55R,57S,60S,68S)-68-[(2S)-butan-2-yl]-60-[(3R)-3,4-dihydroxybutan-2-yl]-23,24-bis(2,5-dioxopyrrol-1-yl)-55-hydroxy-9,12,35,38-tetramethyl-8,11,14,22,25,33,36,39,49,52,58,61,63,66,69,72-hexadecaoxo-18,29,40-trioxa-46-thia-10,13,21,26,34,44,50,53,59,62,64,67,70,73-tetradecazahexacyclo[46.14.11.03,45.04,43.06,41.053,57]triheptaconta-3(45),4(43),5,41-tetraen-51-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-21-nitro-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide;deuteride;(2,5-dioxopyrrolidin-1-yl) 2-[[2-[4-[3-[3-[2-[[2,3-bis(2,5-dioxopyrrol-1-yl)-4-[2-[3-[3-[4-[[1-[[1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutoxy]propoxy]propoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]butanoylamino]acetyl]amino]propanoate

2-[(1S,48R,51S,55R,57S,60S,68S)-68-[(2S)-butan-2-yl]-60-[(3R)-3,4-dihydroxybutan-2-yl]-23,24-bis(2,5-dioxopyrrol-1-yl)-55-hydroxy-9,12,35,38-tetramethyl-8,11,14,22,25,33,36,39,49,52,58,61,63,66,69,72-hexadecaoxo-18,29,40-trioxa-46-thia-10,13,21,26,34,44,50,53,59,62,64,67,70,73-tetradecazahexacyclo[46.14.11.03,45.04,43.06,41.053,57]triheptaconta-3(45),4(43),5,41-tetraen-51-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-21-nitro-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide;deuteride;(2,5-dioxopyrrolidin-1-yl) 2-[[2-[4-[3-[3-[2-[[2,3-bis(2,5-dioxopyrrol-1-yl)-4-[2-[3-[3-[4-[[1-[[1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutoxy]propoxy]propoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]butanoylamino]acetyl]amino]propanoate (PubChem CID 163412859) has the molecular formula C171H237N38O66S2- and a molecular weight of 3946.12 g/mol. Its IUPAC name is 2-[(1S,48R,51S,55R,57S,60S,68S)-68-[(2S)-butan-2-yl]-60-[(3R)-3,4-dihydroxybutan-2-yl]-23,24-bis(2,5-dioxopyrrol-1-yl)-55-hydroxy-9,12,35,38-tetramethyl-8,11,14,22,25,33,36,39,49,52,58,61,63,66,69,72-hexadecaoxo-18,29,40-trioxa-46-thia-10,13,21,26,34,44,50,53,59,62,64,67,70,73-tetradecazahexacyclo[46.14.11.03,45.04,43.06,41.053,57]triheptaconta-3(45),4(43),5,41-tetraen-51-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-21-nitro-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide;deuteride;(2,5-dioxopyrrolidin-1-yl) 2-[[2-[4-[3-[3-[2-[[2,3-bis(2,5-dioxopyrrol-1-yl)-4-[2-[3-[3-[4-[[1-[[1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutoxy]propoxy]propoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]butanoylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Name2-[(1S,48R,51S,55R,57S,60S,68S)-68-[(2S)-butan-2-yl]-60-[(3R)-3,4-dihydroxybutan-2-yl]-23,24-bis(2,5-dioxopyrrol-1-yl)-55-hydroxy-9,12,35,38-tetramethyl-8,11,14,22,25,33,36,39,49,52,58,61,63,66,69,72-hexadecaoxo-18,29,40-trioxa-46-thia-10,13,21,26,34,44,50,53,59,62,64,67,70,73-tetradecazahexacyclo[46.14.11.03,45.04,43.06,41.053,57]triheptaconta-3(45),4(43),5,41-tetraen-51-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-21-nitro-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide;deuteride;(2,5-dioxopyrrolidin-1-yl) 2-[[2-[4-[3-[3-[2-[[2,3-bis(2,5-dioxopyrrol-1-yl)-4-[2-[3-[3-[4-[[1-[[1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutoxy]propoxy]propoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]butanoylamino]acetyl]amino]propanoate
PubChem CID163412859
Molecular FormulaC171H237N38O66S2-
Molecular Weight3946.12 g/mol
Exact Mass3943.59
IUPAC Name2-[(1S,48R,51S,55R,57S,60S,68S)-68-[(2S)-butan-2-yl]-60-[(3R)-3,4-dihydroxybutan-2-yl]-23,24-bis(2,5-dioxopyrrol-1-yl)-55-hydroxy-9,12,35,38-tetramethyl-8,11,14,22,25,33,36,39,49,52,58,61,63,66,69,72-hexadecaoxo-18,29,40-trioxa-46-thia-10,13,21,26,34,44,50,53,59,62,64,67,70,73-tetradecazahexacyclo[46.14.11.03,45.04,43.06,41.053,57]triheptaconta-3(45),4(43),5,41-tetraen-51-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-21-nitro-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide;deuteride;(2,5-dioxopyrrolidin-1-yl) 2-[[2-[4-[3-[3-[2-[[2,3-bis(2,5-dioxopyrrol-1-yl)-4-[2-[3-[3-[4-[[1-[[1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutoxy]propoxy]propoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]butanoylamino]acetyl]amino]propanoate
SMILESCC(NC(=O)CCCOCCCOCCCOCCNC(=O)C(C(C(=O)NCCOCCCOCCCOCCCC(=O)NCC(=O)NC(C)C(=O)ON1C(=O)CCC1=O)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O)C(=O)NC(C)C(=O)ON1C(=O)CCC1O.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc(O)c([N+](=O)[O-])cc34)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(C)[C@@H](O)CO)C(=O)N2.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc5c(cc34)CC(=O)C(C)NC(=O)C(C)NC(=O)CCCOCCNC(=O)C(N3C(=O)C=CC3=O)C(N3C(=O)C=CC3=O)C(=O)NCCOCCCC(=O)NC(C)C(=O)CC(C)C(=O)O5)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(C)[C@@H](O)CO)C(=O)N2.[2H-]
InChIInChI=1S/C77H103N17O27S.C55H80N10O24.C39H53N11O15S.H/c1-8-35(2)63-71(113)82-30-57(103)86-48-34-122-75-44(27-46(68(110)81-31-58(104)90-63)87-72(114)64(37(4)52(99)33-95)91-70(112)49-26-42(96)32-92(49)76(117)47(29-54(78)100)88-69(48)111)43-24-41-25-51(98)39(6)85-67(109)40(7)84-56(102)12-10-20-120-22-18-80-74(116)66(94-61(107)15-16-62(94)108)65(93-59(105)13-14-60(93)106)73(115)79-17-21-119-19-9-11-55(101)83-38(5)50(97)23-36(3)77(118)121-53(41)28-45(43)89-75;1-35(51(77)61-37(3)55(81)89-65-47(75)18-19-48(65)76)59-39(67)11-5-23-83-25-7-27-85-29-9-31-87-33-21-57-53(79)50(63-43(71)14-15-44(63)72)49(62-41(69)12-13-42(62)70)52(78)56-20-32-86-30-8-28-84-26-6-24-82-22-4-10-38(66)58-34-40(68)60-36(2)54(80)88-64-45(73)16-17-46(64)74;1-4-15(2)31-36(61)42-10-29(56)43-23-14-66-38-19(18-7-24(50(64)65)26(53)8-20(18)46-38)6-21(33(58)41-11-30(57)47-31)44-37(62)32(16(3)27(54)13-51)48-35(60)25-5-17(52)12-49(25)39(63)22(9-28(40)55)45-34(23)59;/h13-16,24,28,35-40,42,46-49,52,63-66,89,95-96,99H,8-12,17-23,25-27,29-34H2,1-7H3,(H2,78,100)(H,79,115)(H,80,116)(H,81,110)(H,82,113)(H,83,101)(H,84,102)(H,85,109)(H,86,103)(H,87,114)(H,88,111)(H,90,104)(H,91,112);12-15,35-37,47,49-50,75H,4-11,16-34H2,1-3H3,(H,56,78)(H,57,79)(H,58,66)(H,59,67)(H,60,68)(H,61,77);7-8,15-17,21-23,25,27,31-32,46,51-54H,4-6,9-14H2,1-3H3,(H2,40,55)(H,41,58)(H,42,61)(H,43,56)(H,44,62)(H,45,59)(H,47,57)(H,48,60);/q;;;-1/t35-,36?,37?,38?,39?,40?,42+,46-,47-,48-,49-,52-,63-,64-,65?,66?;;15-,16?,17+,21-,22-,23-,25-,27-,31-,32-;/m0.0./s1/i;;;1+1
InChIKeyABXGDCWFNDSRFX-IMKUIYMASA-N
XLogP-17.34
TPSA1484.95 Ų
H-Bond Donors37
H-Bond Acceptors68
Rotatable Bonds62
Heavy Atoms277
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003946.12
LogP ≤ 5-17.34
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1068

Analyze 2-[(1S,48R,51S,55R,57S,60S,68S)-68-[(2S)-butan-2-yl]-60-[(3R)-3,4-dihydroxybutan-2-yl]-23,24-bis(2,5-dioxopyrrol-1-yl)-55-hydroxy-9,12,35,38-tetramethyl-8,11,14,22,25,33,36,39,49,52,58,61,63,66,69,72-hexadecaoxo-18,29,40-trioxa-46-thia-10,13,21,26,34,44,50,53,59,62,64,67,70,73-tetradecazahexacyclo[46.14.11.03,45.04,43.06,41.053,57]triheptaconta-3(45),4(43),5,41-tetraen-51-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-21-nitro-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide;deuteride;(2,5-dioxopyrrolidin-1-yl) 2-[[2-[4-[3-[3-[2-[[2,3-bis(2,5-dioxopyrrol-1-yl)-4-[2-[3-[3-[4-[[1-[[1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutoxy]propoxy]propoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]butanoylamino]acetyl]amino]propanoate with MolForge

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What is the IUPAC name of 2-[(1S,48R,51S,55R,57S,60S,68S)-68-[(2S)-butan-2-yl]-60-[(3R)-3,4-dihydroxybutan-2-yl]-23,24-bis(2,5-dioxopyrrol-1-yl)-55-hydroxy-9,12,35,38-tetramethyl-8,11,14,22,25,33,36,39,49,52,58,61,63,66,69,72-hexadecaoxo-18,29,40-trioxa-46-thia-10,13,21,26,34,44,50,53,59,62,64,67,70,73-tetradecazahexacyclo[46.14.11.03,45.04,43.06,41.053,57]triheptaconta-3(45),4(43),5,41-tetraen-51-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-21-nitro-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide;deuteride;(2,5-dioxopyrrolidin-1-yl) 2-[[2-[4-[3-[3-[2-[[2,3-bis(2,5-dioxopyrrol-1-yl)-4-[2-[3-[3-[4-[[1-[[1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutoxy]propoxy]propoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]butanoylamino]acetyl]amino]propanoate?
The IUPAC name of 2-[(1S,48R,51S,55R,57S,60S,68S)-68-[(2S)-butan-2-yl]-60-[(3R)-3,4-dihydroxybutan-2-yl]-23,24-bis(2,5-dioxopyrrol-1-yl)-55-hydroxy-9,12,35,38-tetramethyl-8,11,14,22,25,33,36,39,49,52,58,61,63,66,69,72-hexadecaoxo-18,29,40-trioxa-46-thia-10,13,21,26,34,44,50,53,59,62,64,67,70,73-tetradecazahexacyclo[46.14.11.03,45.04,43.06,41.053,57]triheptaconta-3(45),4(43),5,41-tetraen-51-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-21-nitro-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide;deuteride;(2,5-dioxopyrrolidin-1-yl) 2-[[2-[4-[3-[3-[2-[[2,3-bis(2,5-dioxopyrrol-1-yl)-4-[2-[3-[3-[4-[[1-[[1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutoxy]propoxy]propoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]butanoylamino]acetyl]amino]propanoate (CID 163412859) is 2-[(1S,48R,51S,55R,57S,60S,68S)-68-[(2S)-butan-2-yl]-60-[(3R)-3,4-dihydroxybutan-2-yl]-23,24-bis(2,5-dioxopyrrol-1-yl)-55-hydroxy-9,12,35,38-tetramethyl-8,11,14,22,25,33,36,39,49,52,58,61,63,66,69,72-hexadecaoxo-18,29,40-trioxa-46-thia-10,13,21,26,34,44,50,53,59,62,64,67,70,73-tetradecazahexacyclo[46.14.11.03,45.04,43.06,41.053,57]triheptaconta-3(45),4(43),5,41-tetraen-51-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-21-nitro-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide;deuteride;(2,5-dioxopyrrolidin-1-yl) 2-[[2-[4-[3-[3-[2-[[2,3-bis(2,5-dioxopyrrol-1-yl)-4-[2-[3-[3-[4-[[1-[[1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutoxy]propoxy]propoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]butanoylamino]acetyl]amino]propanoate.
What is the SMILES notation for 2-[(1S,48R,51S,55R,57S,60S,68S)-68-[(2S)-butan-2-yl]-60-[(3R)-3,4-dihydroxybutan-2-yl]-23,24-bis(2,5-dioxopyrrol-1-yl)-55-hydroxy-9,12,35,38-tetramethyl-8,11,14,22,25,33,36,39,49,52,58,61,63,66,69,72-hexadecaoxo-18,29,40-trioxa-46-thia-10,13,21,26,34,44,50,53,59,62,64,67,70,73-tetradecazahexacyclo[46.14.11.03,45.04,43.06,41.053,57]triheptaconta-3(45),4(43),5,41-tetraen-51-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-21-nitro-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide;deuteride;(2,5-dioxopyrrolidin-1-yl) 2-[[2-[4-[3-[3-[2-[[2,3-bis(2,5-dioxopyrrol-1-yl)-4-[2-[3-[3-[4-[[1-[[1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutoxy]propoxy]propoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]butanoylamino]acetyl]amino]propanoate?
The canonical SMILES for 2-[(1S,48R,51S,55R,57S,60S,68S)-68-[(2S)-butan-2-yl]-60-[(3R)-3,4-dihydroxybutan-2-yl]-23,24-bis(2,5-dioxopyrrol-1-yl)-55-hydroxy-9,12,35,38-tetramethyl-8,11,14,22,25,33,36,39,49,52,58,61,63,66,69,72-hexadecaoxo-18,29,40-trioxa-46-thia-10,13,21,26,34,44,50,53,59,62,64,67,70,73-tetradecazahexacyclo[46.14.11.03,45.04,43.06,41.053,57]triheptaconta-3(45),4(43),5,41-tetraen-51-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-21-nitro-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide;deuteride;(2,5-dioxopyrrolidin-1-yl) 2-[[2-[4-[3-[3-[2-[[2,3-bis(2,5-dioxopyrrol-1-yl)-4-[2-[3-[3-[4-[[1-[[1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutoxy]propoxy]propoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]butanoylamino]acetyl]amino]propanoate is CC(NC(=O)CCCOCCCOCCCOCCNC(=O)C(C(C(=O)NCCOCCCOCCCOCCCC(=O)NCC(=O)NC(C)C(=O)ON1C(=O)CCC1=O)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O)C(=O)NC(C)C(=O)ON1C(=O)CCC1O.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc(O)c([N+](=O)[O-])cc34)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(C)[C@@H](O)CO)C(=O)N2.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc5c(cc34)CC(=O)C(C)NC(=O)C(C)NC(=O)CCCOCCNC(=O)C(N3C(=O)C=CC3=O)C(N3C(=O)C=CC3=O)C(=O)NCCOCCCC(=O)NC(C)C(=O)CC(C)C(=O)O5)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(C)[C@@H](O)CO)C(=O)N2.[2H-].
What is the InChIKey of 2-[(1S,48R,51S,55R,57S,60S,68S)-68-[(2S)-butan-2-yl]-60-[(3R)-3,4-dihydroxybutan-2-yl]-23,24-bis(2,5-dioxopyrrol-1-yl)-55-hydroxy-9,12,35,38-tetramethyl-8,11,14,22,25,33,36,39,49,52,58,61,63,66,69,72-hexadecaoxo-18,29,40-trioxa-46-thia-10,13,21,26,34,44,50,53,59,62,64,67,70,73-tetradecazahexacyclo[46.14.11.03,45.04,43.06,41.053,57]triheptaconta-3(45),4(43),5,41-tetraen-51-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-21-nitro-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide;deuteride;(2,5-dioxopyrrolidin-1-yl) 2-[[2-[4-[3-[3-[2-[[2,3-bis(2,5-dioxopyrrol-1-yl)-4-[2-[3-[3-[4-[[1-[[1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutoxy]propoxy]propoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]butanoylamino]acetyl]amino]propanoate?
The InChIKey is ABXGDCWFNDSRFX-IMKUIYMASA-N. The full InChI is InChI=1S/C77H103N17O27S.C55H80N10O24.C39H53N11O15S.H/c1-8-35(2)63-71(113)82-30-57(103)86-48-34-122-75-44(27-46(68(110)81-31-58(104)90-63)87-72(114)64(37(4)52(99)33-95)91-70(112)49-26-42(96)32-92(49)76(117)47(29-54(78)100)88-69(48)111)43-24-41-25-51(98)39(6)85-67(109)40(7)84-56(102)12-10-20-120-22-18-80-74(116)66(94-61(107)15-16-62(94)108)65(93-59(105)13-14-60(93)106)73(115)79-17-21-119-19-9-11-55(101)83-38(5)50(97)23-36(3)77(118)121-53(41)28-45(43)89-75;1-35(51(77)61-37(3)55(81)89-65-47(75)18-19-48(65)76)59-39(67)11-5-23-83-25-7-27-85-29-9-31-87-33-21-57-53(79)50(63-43(71)14-15-44(63)72)49(62-41(69)12-13-42(62)70)52(78)56-20-32-86-30-8-28-84-26-6-24-82-22-4-10-38(66)58-34-40(68)60-36(2)54(80)88-64-45(73)16-17-46(64)74;1-4-15(2)31-36(61)42-10-29(56)43-23-14-66-38-19(18-7-24(50(64)65)26(53)8-20(18)46-38)6-21(33(58)41-11-30(57)47-31)44-37(62)32(16(3)27(54)13-51)48-35(60)25-5-17(52)12-49(25)39(63)22(9-28(40)55)45-34(23)59;/h13-16,24,28,35-40,42,46-49,52,63-66,89,95-96,99H,8-12,17-23,25-27,29-34H2,1-7H3,(H2,78,100)(H,79,115)(H,80,116)(H,81,110)(H,82,113)(H,83,101)(H,84,102)(H,85,109)(H,86,103)(H,87,114)(H,88,111)(H,90,104)(H,91,112);12-15,35-37,47,49-50,75H,4-11,16-34H2,1-3H3,(H,56,78)(H,57,79)(H,58,66)(H,59,67)(H,60,68)(H,61,77);7-8,15-17,21-23,25,27,31-32,46,51-54H,4-6,9-14H2,1-3H3,(H2,40,55)(H,41,58)(H,42,61)(H,43,56)(H,44,62)(H,45,59)(H,47,57)(H,48,60);/q;;;-1/t35-,36?,37?,38?,39?,40?,42+,46-,47-,48-,49-,52-,63-,64-,65?,66?;;15-,16?,17+,21-,22-,23-,25-,27-,31-,32-;/m0.0./s1/i;;;1+1.
What are the key properties of 2-[(1S,48R,51S,55R,57S,60S,68S)-68-[(2S)-butan-2-yl]-60-[(3R)-3,4-dihydroxybutan-2-yl]-23,24-bis(2,5-dioxopyrrol-1-yl)-55-hydroxy-9,12,35,38-tetramethyl-8,11,14,22,25,33,36,39,49,52,58,61,63,66,69,72-hexadecaoxo-18,29,40-trioxa-46-thia-10,13,21,26,34,44,50,53,59,62,64,67,70,73-tetradecazahexacyclo[46.14.11.03,45.04,43.06,41.053,57]triheptaconta-3(45),4(43),5,41-tetraen-51-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-21-nitro-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide;deuteride;(2,5-dioxopyrrolidin-1-yl) 2-[[2-[4-[3-[3-[2-[[2,3-bis(2,5-dioxopyrrol-1-yl)-4-[2-[3-[3-[4-[[1-[[1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutoxy]propoxy]propoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]butanoylamino]acetyl]amino]propanoate?
2-[(1S,48R,51S,55R,57S,60S,68S)-68-[(2S)-butan-2-yl]-60-[(3R)-3,4-dihydroxybutan-2-yl]-23,24-bis(2,5-dioxopyrrol-1-yl)-55-hydroxy-9,12,35,38-tetramethyl-8,11,14,22,25,33,36,39,49,52,58,61,63,66,69,72-hexadecaoxo-18,29,40-trioxa-46-thia-10,13,21,26,34,44,50,53,59,62,64,67,70,73-tetradecazahexacyclo[46.14.11.03,45.04,43.06,41.053,57]triheptaconta-3(45),4(43),5,41-tetraen-51-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-21-nitro-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide;deuteride;(2,5-dioxopyrrolidin-1-yl) 2-[[2-[4-[3-[3-[2-[[2,3-bis(2,5-dioxopyrrol-1-yl)-4-[2-[3-[3-[4-[[1-[[1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutoxy]propoxy]propoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]butanoylamino]acetyl]amino]propanoate has a molecular weight of 3946.12 g/mol, XLogP of -17.34, 62 rotatable bonds, 37 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,48R,51S,55R,57S,60S,68S)-68-[(2S)-butan-2-yl]-60-[(3R)-3,4-dihydroxybutan-2-yl]-23,24-bis(2,5-dioxopyrrol-1-yl)-55-hydroxy-9,12,35,38-tetramethyl-8,11,14,22,25,33,36,39,49,52,58,61,63,66,69,72-hexadecaoxo-18,29,40-trioxa-46-thia-10,13,21,26,34,44,50,53,59,62,64,67,70,73-tetradecazahexacyclo[46.14.11.03,45.04,43.06,41.053,57]triheptaconta-3(45),4(43),5,41-tetraen-51-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-21-nitro-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide;deuteride;(2,5-dioxopyrrolidin-1-yl) 2-[[2-[4-[3-[3-[2-[[2,3-bis(2,5-dioxopyrrol-1-yl)-4-[2-[3-[3-[4-[[1-[[1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutoxy]propoxy]propoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]butanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 163412859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).