About (4S,7S)-4-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[3-[3-formyloxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-3-sulfanylidenepropyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxo-7-[[2-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]acetyl]amino]octanoic acid;5-[[8-[[(2S,5S)-5-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-3-methyl-5,10-dioxo-7-[[4-[3-oxo-4-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]butyl]phenyl]methylcarbamoyl]decan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-carboxy-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
(4S,7S)-4-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[3-[3-formyloxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-3-sulfanylidenepropyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxo-7-[[2-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]acetyl]amino]octanoic acid;5-[[8-[[(2S,5S)-5-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-3-methyl-5,10-dioxo-7-[[4-[3-oxo-4-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]butyl]phenyl]methylcarbamoyl]decan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-carboxy-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 162289228) has the molecular formula C235H284Cl2N26O61S6+8
and a molecular weight of 4712.29 g/mol. Its IUPAC name is (4S,7S)-4-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[3-[3-formyloxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-3-sulfanylidenepropyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxo-7-[[2-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]acetyl]amino]octanoic acid;5-[[8-[[(2S,5S)-5-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-3-methyl-5,10-dioxo-7-[[4-[3-oxo-4-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]butyl]phenyl]methylcarbamoyl]decan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-carboxy-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
Frequently Asked Questions
What is the IUPAC name of (4S,7S)-4-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[3-[3-formyloxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-3-sulfanylidenepropyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxo-7-[[2-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]acetyl]amino]octanoic acid;5-[[8-[[(2S,5S)-5-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-3-methyl-5,10-dioxo-7-[[4-[3-oxo-4-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]butyl]phenyl]methylcarbamoyl]decan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-carboxy-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of (4S,7S)-4-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[3-[3-formyloxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-3-sulfanylidenepropyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxo-7-[[2-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]acetyl]amino]octanoic acid;5-[[8-[[(2S,5S)-5-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-3-methyl-5,10-dioxo-7-[[4-[3-oxo-4-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]butyl]phenyl]methylcarbamoyl]decan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-carboxy-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 162289228) is (4S,7S)-4-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[3-[3-formyloxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-3-sulfanylidenepropyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxo-7-[[2-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]acetyl]amino]octanoic acid;5-[[8-[[(2S,5S)-5-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-3-methyl-5,10-dioxo-7-[[4-[3-oxo-4-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]butyl]phenyl]methylcarbamoyl]decan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-carboxy-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for (4S,7S)-4-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[3-[3-formyloxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-3-sulfanylidenepropyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxo-7-[[2-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]acetyl]amino]octanoic acid;5-[[8-[[(2S,5S)-5-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-3-methyl-5,10-dioxo-7-[[4-[3-oxo-4-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]butyl]phenyl]methylcarbamoyl]decan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-carboxy-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for (4S,7S)-4-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[3-[3-formyloxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-3-sulfanylidenepropyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxo-7-[[2-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]acetyl]amino]octanoic acid;5-[[8-[[(2S,5S)-5-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-3-methyl-5,10-dioxo-7-[[4-[3-oxo-4-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]butyl]phenyl]methylcarbamoyl]decan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-carboxy-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CCC(C)[C@H](NC(=O)[C@@H](CC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCCCCC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)NCC(=O)C[C@@H](CC(C)C)C(=O)N1)Cc1ccc(O)cc1)C(=O)C[C@@H](CCC(N)=O)C(=O)NCc1ccc(CCC(=O)C[N+]23CC[N+]4(CC(=O)O)CC[N+]5(CC(=O)O)CC[N@+](CC(=O)O)(CC2)C453)cc1.CCC(C)[C@H](NC(=O)[C@@H](CC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[N+]23CC[N+]4(CC(=O)O)CC[N+]5(CC(=O)O)CC[N@+](CC(=O)O)(CC2)C453)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)NCC(=O)C[C@@H](CC(C)C)C(=O)N1)Cc1ccc(O)cc1)C(=O)C[C@@H](CCC(N)=O)C(=O)NCc1ccc(CCC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(OC=O)c2)cc1.
What is the InChIKey of (4S,7S)-4-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[3-[3-formyloxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-3-sulfanylidenepropyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxo-7-[[2-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]acetyl]amino]octanoic acid;5-[[8-[[(2S,5S)-5-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-3-methyl-5,10-dioxo-7-[[4-[3-oxo-4-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]butyl]phenyl]methylcarbamoyl]decan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-carboxy-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is WTFZXLNLKSGRMA-GMVIHQCFSA-V. The full InChI is InChI=1S/C121H144ClN13O31S3.C114H132ClN13O30S3/c1-5-70(4)113(102(147)53-76(22-36-105(123)148)114(158)124-60-74-14-12-71(13-15-74)16-29-86(140)63-132-38-40-133(64-109(152)153)42-44-135(66-111(156)157)45-43-134(41-39-132,65-110(154)155)121(132,133)135)130-118(162)80(47-72-17-25-82(136)26-18-72)54-100(145)95-67-168-169-68-96(119(163)131-62-88(142)57-97(131)101(146)55-79(48-75-21-35-98(143)93(122)49-75)115(159)125-61-87(141)51-78(46-69(2)3)117(161)128-95)129-116(160)77(23-37-108(150)151)52-99(144)94(50-73-19-27-83(137)28-20-73)127-106(149)10-8-6-7-9-11-107(167)126-81-24-32-89(92(56-81)120(164)165)112-90-33-30-84(138)58-103(90)166-104-59-85(139)31-34-91(104)112;1-5-65(4)107(95(140)47-71(16-29-99(116)141)108(151)117-54-69-8-6-66(7-9-69)15-30-101(159)119-76-18-25-83(96(50-76)157-63-129)106-84-26-23-79(132)52-97(84)158-98-53-80(133)24-27-85(98)106)123-112(155)75(41-67-10-19-77(130)20-11-67)48-93(138)88-61-160-161-62-89(113(156)124-56-82(135)51-90(124)94(139)49-74(42-70-14-28-91(136)86(115)43-70)109(152)118-55-81(134)45-73(40-64(2)3)111(154)121-88)122-110(153)72(17-31-102(143)144)46-92(137)87(44-68-12-21-78(131)22-13-68)120-100(142)57-125-32-34-126(58-103(145)146)36-38-128(60-105(149)150)39-37-127(35-33-125,59-104(147)148)114(125,126)128/h12-15,17-21,24-28,30-35,49,56,58-59,69-70,76-80,88,94-97,113,142H,5-11,16,22-23,29,36-48,50-55,57,60-68H2,1-4H3,(H14-4,123,124,125,126,127,128,129,130,136,137,138,139,143,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,164,165,167);6-14,18-28,43,50,52-53,63-65,71-75,82,87-90,107,135H,5,15-17,29-42,44-49,51,54-62H2,1-4H3,(H13-4,116,117,118,119,120,121,122,123,130,131,132,133,136,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,159)/p+8/t70?,76-,77+,78-,79-,80-,88-,94+,95+,96+,97+,113+,121?,132?,133+,134?,135?;65?,71-,72+,73-,74-,75-,82-,87+,88+,89+,90+,107+,114?,125?,126+,127?,128?/m11/s1.
What are the key properties of (4S,7S)-4-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[3-[3-formyloxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-3-sulfanylidenepropyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxo-7-[[2-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]acetyl]amino]octanoic acid;5-[[8-[[(2S,5S)-5-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-3-methyl-5,10-dioxo-7-[[4-[3-oxo-4-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]butyl]phenyl]methylcarbamoyl]decan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-carboxy-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
(4S,7S)-4-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[3-[3-formyloxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-3-sulfanylidenepropyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxo-7-[[2-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]acetyl]amino]octanoic acid;5-[[8-[[(2S,5S)-5-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-3-methyl-5,10-dioxo-7-[[4-[3-oxo-4-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]butyl]phenyl]methylcarbamoyl]decan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-carboxy-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 4712.29 g/mol, XLogP of 16.05, 102 rotatable bonds, 35 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[3-[3-formyloxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-3-sulfanylidenepropyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxo-7-[[2-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]acetyl]amino]octanoic acid;5-[[8-[[(2S,5S)-5-[[(3R,8R,11R,17R,20S,22R)-8-[(3R)-4-[[(4S,7R)-10-amino-3-methyl-5,10-dioxo-7-[[4-[3-oxo-4-[(10S)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazoniatetracyclo[5.5.1.04,13.010,13]tridecan-1-yl]butyl]phenyl]methylcarbamoyl]decan-4-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-carboxy-1-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-8-oxooctanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 162289228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).