tetrasodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4-oxo-4-[[3-oxo-3-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]propyl]disulfanyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;dihydroxide

C208H262N12Na4O66S6-2 — CID 158299373

IUPACtetrasodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4-oxo-4-[[3-oxo-3-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]propyl]disulfanyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;dihydroxide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)CCC(=O)CCCOCCOCCOCCOCCOCCOc1cc(C(=O)NCCSCCCO[C@]3([C-]=O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)ccc1C(=O)CCCSCCCO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c3ccc(-c4ccccc4)cc3)O1)CC2.COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)CCSSC(=O)CCCOCCOCCOCCOCCOCCOc1cc(C(=O)NCCSCCCO[C@]3([C-]=O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)ccc1C(=O)CCCSCCCO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c3ccc(-c4ccccc4)cc3)O1)CC2.[Na+].[Na+].[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C104H131N6O32S4.C104H131N6O32S2.4Na.2H2O/c1-65(112)108-91-81(116)60-103(64-111,141-97(91)93(122)83(118)62-106-99(124)71-27-23-69(24-28-71)67-17-9-7-10-18-67)139-40-15-54-144-56-38-105-101(126)74-31-33-76(79(114)21-14-52-143-53-16-41-140-104(102(127)128)61-82(117)92(109-66(2)113)98(142-104)94(123)84(119)63-107-100(125)72-29-25-70(26-30-72)68-19-11-8-12-20-68)86(58-74)138-51-50-137-49-48-136-47-46-135-45-44-134-43-42-133-39-13-22-89(121)146-145-55-37-88(120)110-78-35-32-73-57-87(130-4)95(131-5)96(132-6)90(73)75-34-36-85(129-3)80(115)59-77(75)78;1-65(112)108-91-82(117)60-103(64-111,141-97(91)93(122)84(119)62-106-99(124)71-27-23-69(24-28-71)67-17-9-7-10-18-67)139-41-15-55-144-56-39-105-101(126)74-31-34-77(80(115)22-14-53-143-54-16-42-140-104(102(127)128)61-83(118)92(109-66(2)113)98(142-104)94(123)85(120)63-107-100(125)72-29-25-70(26-30-72)68-19-11-8-12-20-68)87(58-74)138-52-51-137-50-49-136-48-47-135-46-45-134-44-43-133-40-13-21-75(114)33-38-89(121)110-79-36-32-73-57-88(130-4)95(131-5)96(132-6)90(73)76-35-37-86(129-3)81(116)59-78(76)79;;;;;;/h7-12,17-20,23-31,33-34,36,57-59,78,81-84,91-94,97-98,116-119,122-123H,13-16,21-22,32,35,37-56,60-63H2,1-6H3,(H,105,126)(H,106,124)(H,107,125)(H,108,112)(H,109,113)(H,110,120)(H,127,128);7-12,17-20,23-31,34-35,37,57-59,79,82-85,91-94,97-98,117-120,122-123H,13-16,21-22,32-33,36,38-56,60-63H2,1-6H3,(H,105,126)(H,106,124)(H,107,125)(H,108,112)(H,109,113)(H,110,121)(H,127,128);;;;;2*1H2/q2*-1;4*+1;;/p-4/t78?,81-,82-,83+,84+,91+,92+,93+,94+,97+,98+,103+,104+;79?,82-,83-,84+,85+,91+,92+,93+,94+,97+,98+,103+,104+;;;;;;/m00....../s1
InChIKeyRXTAUUQMADOGBQ-NWDLIFNFSA-J
MW4270.76 g/mol
LogP-0.76
Rot. Bonds127

About tetrasodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4-oxo-4-[[3-oxo-3-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]propyl]disulfanyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;dihydroxide

tetrasodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4-oxo-4-[[3-oxo-3-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]propyl]disulfanyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;dihydroxide (PubChem CID 158299373) has the molecular formula C208H262N12Na4O66S6-2 and a molecular weight of 4270.76 g/mol. Its IUPAC name is tetrasodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4-oxo-4-[[3-oxo-3-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]propyl]disulfanyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;dihydroxide.

Molecular Properties

Compound Nametetrasodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4-oxo-4-[[3-oxo-3-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]propyl]disulfanyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;dihydroxide
PubChem CID158299373
Molecular FormulaC208H262N12Na4O66S6-2
Molecular Weight4270.76 g/mol
Exact Mass4267.54
IUPAC Nametetrasodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4-oxo-4-[[3-oxo-3-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]propyl]disulfanyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;dihydroxide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)CCC(=O)CCCOCCOCCOCCOCCOCCOc1cc(C(=O)NCCSCCCO[C@]3([C-]=O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)ccc1C(=O)CCCSCCCO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c3ccc(-c4ccccc4)cc3)O1)CC2.COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)CCSSC(=O)CCCOCCOCCOCCOCCOCCOc1cc(C(=O)NCCSCCCO[C@]3([C-]=O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)ccc1C(=O)CCCSCCCO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c3ccc(-c4ccccc4)cc3)O1)CC2.[Na+].[Na+].[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C104H131N6O32S4.C104H131N6O32S2.4Na.2H2O/c1-65(112)108-91-81(116)60-103(64-111,141-97(91)93(122)83(118)62-106-99(124)71-27-23-69(24-28-71)67-17-9-7-10-18-67)139-40-15-54-144-56-38-105-101(126)74-31-33-76(79(114)21-14-52-143-53-16-41-140-104(102(127)128)61-82(117)92(109-66(2)113)98(142-104)94(123)84(119)63-107-100(125)72-29-25-70(26-30-72)68-19-11-8-12-20-68)86(58-74)138-51-50-137-49-48-136-47-46-135-45-44-134-43-42-133-39-13-22-89(121)146-145-55-37-88(120)110-78-35-32-73-57-87(130-4)95(131-5)96(132-6)90(73)75-34-36-85(129-3)80(115)59-77(75)78;1-65(112)108-91-82(117)60-103(64-111,141-97(91)93(122)84(119)62-106-99(124)71-27-23-69(24-28-71)67-17-9-7-10-18-67)139-41-15-55-144-56-39-105-101(126)74-31-34-77(80(115)22-14-53-143-54-16-42-140-104(102(127)128)61-83(118)92(109-66(2)113)98(142-104)94(123)85(120)63-107-100(125)72-29-25-70(26-30-72)68-19-11-8-12-20-68)87(58-74)138-52-51-137-50-49-136-48-47-135-46-45-134-44-43-133-40-13-21-75(114)33-38-89(121)110-79-36-32-73-57-88(130-4)95(131-5)96(132-6)90(73)76-35-37-86(129-3)81(116)59-78(76)79;;;;;;/h7-12,17-20,23-31,33-34,36,57-59,78,81-84,91-94,97-98,116-119,122-123H,13-16,21-22,32,35,37-56,60-63H2,1-6H3,(H,105,126)(H,106,124)(H,107,125)(H,108,112)(H,109,113)(H,110,120)(H,127,128);7-12,17-20,23-31,34-35,37,57-59,79,82-85,91-94,97-98,117-120,122-123H,13-16,21-22,32-33,36,38-56,60-63H2,1-6H3,(H,105,126)(H,106,124)(H,107,125)(H,108,112)(H,109,113)(H,110,121)(H,127,128);;;;;2*1H2/q2*-1;4*+1;;/p-4/t78?,81-,82-,83+,84+,91+,92+,93+,94+,97+,98+,103+,104+;79?,82-,83-,84+,85+,91+,92+,93+,94+,97+,98+,103+,104+;;;;;;/m00....../s1
InChIKeyRXTAUUQMADOGBQ-NWDLIFNFSA-J
XLogP-0.76
TPSA1127.22 Ų
H-Bond Donors24
H-Bond Acceptors72
Rotatable Bonds127
Heavy Atoms296
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004270.76
LogP ≤ 5-0.76
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1072

Analyze tetrasodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4-oxo-4-[[3-oxo-3-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]propyl]disulfanyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;dihydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4-oxo-4-[[3-oxo-3-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]propyl]disulfanyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;dihydroxide?
The IUPAC name of tetrasodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4-oxo-4-[[3-oxo-3-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]propyl]disulfanyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;dihydroxide (CID 158299373) is tetrasodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4-oxo-4-[[3-oxo-3-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]propyl]disulfanyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;dihydroxide.
What is the SMILES notation for tetrasodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4-oxo-4-[[3-oxo-3-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]propyl]disulfanyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;dihydroxide?
The canonical SMILES for tetrasodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4-oxo-4-[[3-oxo-3-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]propyl]disulfanyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;dihydroxide is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)CCC(=O)CCCOCCOCCOCCOCCOCCOc1cc(C(=O)NCCSCCCO[C@]3([C-]=O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)ccc1C(=O)CCCSCCCO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c3ccc(-c4ccccc4)cc3)O1)CC2.COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)CCSSC(=O)CCCOCCOCCOCCOCCOCCOc1cc(C(=O)NCCSCCCO[C@]3([C-]=O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)ccc1C(=O)CCCSCCCO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c3ccc(-c4ccccc4)cc3)O1)CC2.[Na+].[Na+].[Na+].[Na+].[OH-].[OH-].
What is the InChIKey of tetrasodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4-oxo-4-[[3-oxo-3-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]propyl]disulfanyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;dihydroxide?
The InChIKey is RXTAUUQMADOGBQ-NWDLIFNFSA-J. The full InChI is InChI=1S/C104H131N6O32S4.C104H131N6O32S2.4Na.2H2O/c1-65(112)108-91-81(116)60-103(64-111,141-97(91)93(122)83(118)62-106-99(124)71-27-23-69(24-28-71)67-17-9-7-10-18-67)139-40-15-54-144-56-38-105-101(126)74-31-33-76(79(114)21-14-52-143-53-16-41-140-104(102(127)128)61-82(117)92(109-66(2)113)98(142-104)94(123)84(119)63-107-100(125)72-29-25-70(26-30-72)68-19-11-8-12-20-68)86(58-74)138-51-50-137-49-48-136-47-46-135-45-44-134-43-42-133-39-13-22-89(121)146-145-55-37-88(120)110-78-35-32-73-57-87(130-4)95(131-5)96(132-6)90(73)75-34-36-85(129-3)80(115)59-77(75)78;1-65(112)108-91-82(117)60-103(64-111,141-97(91)93(122)84(119)62-106-99(124)71-27-23-69(24-28-71)67-17-9-7-10-18-67)139-41-15-55-144-56-39-105-101(126)74-31-34-77(80(115)22-14-53-143-54-16-42-140-104(102(127)128)61-83(118)92(109-66(2)113)98(142-104)94(123)85(120)63-107-100(125)72-29-25-70(26-30-72)68-19-11-8-12-20-68)87(58-74)138-52-51-137-50-49-136-48-47-135-46-45-134-44-43-133-40-13-21-75(114)33-38-89(121)110-79-36-32-73-57-88(130-4)95(131-5)96(132-6)90(73)76-35-37-86(129-3)81(116)59-78(76)79;;;;;;/h7-12,17-20,23-31,33-34,36,57-59,78,81-84,91-94,97-98,116-119,122-123H,13-16,21-22,32,35,37-56,60-63H2,1-6H3,(H,105,126)(H,106,124)(H,107,125)(H,108,112)(H,109,113)(H,110,120)(H,127,128);7-12,17-20,23-31,34-35,37,57-59,79,82-85,91-94,97-98,117-120,122-123H,13-16,21-22,32-33,36,38-56,60-63H2,1-6H3,(H,105,126)(H,106,124)(H,107,125)(H,108,112)(H,109,113)(H,110,121)(H,127,128);;;;;2*1H2/q2*-1;4*+1;;/p-4/t78?,81-,82-,83+,84+,91+,92+,93+,94+,97+,98+,103+,104+;79?,82-,83-,84+,85+,91+,92+,93+,94+,97+,98+,103+,104+;;;;;;/m00....../s1.
What are the key properties of tetrasodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4-oxo-4-[[3-oxo-3-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]propyl]disulfanyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;dihydroxide?
tetrasodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4-oxo-4-[[3-oxo-3-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]propyl]disulfanyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;dihydroxide has a molecular weight of 4270.76 g/mol, XLogP of -0.76, 127 rotatable bonds, 24 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-2-[2-[2-[2-[2-[2-[4-oxo-4-[[3-oxo-3-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]propyl]disulfanyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;dihydroxide is sourced from PubChem (CID 158299373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).