lithium;4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoic acid;methyl 4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoate;hydroxide

C155H267LiN24O33S2 — CID 162246734

IUPAClithium;4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoic acid;methyl 4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoate;hydroxide
SMILESCC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCNC(=O)c2ccc(C(=O)O)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CSCCCCO)N(C)C1=O.CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCNC(=O)c2ccc(C(=O)OC)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CSCCCCO)N(C)C1=O.[Li+].[OH-]
InChIInChI=1S/C78H134N12O16S.C77H132N12O16S.Li.H2O/c1-25-56-72(99)88(21)61(44-107-39-31-30-38-91)75(102)84(17)58(41-46(4)5)69(96)83-62(49(10)11)76(103)85(18)57(40-45(2)3)68(95)80-52(15)66(93)81-53(16)71(98)86(19)59(42-47(6)7)73(100)87(20)60(43-48(8)9)74(101)89(22)63(50(12)13)77(104)90(23)64(70(97)82-56)65(92)51(14)32-28-26-27-29-37-79-67(94)54-33-35-55(36-34-54)78(105)106-24;1-24-55-71(98)87(21)60(43-106-38-30-29-37-90)74(101)83(17)57(40-45(4)5)68(95)82-61(48(10)11)75(102)84(18)56(39-44(2)3)67(94)79-51(15)65(92)80-52(16)70(97)85(19)58(41-46(6)7)72(99)86(20)59(42-47(8)9)73(100)88(22)62(49(12)13)76(103)89(23)63(69(96)81-55)64(91)50(14)31-27-25-26-28-36-78-66(93)53-32-34-54(35-33-53)77(104)105;;/h33-36,45-53,56-65,91-92H,25-32,37-44H2,1-24H3,(H,79,94)(H,80,95)(H,81,93)(H,82,97)(H,83,96);32-35,44-52,55-64,90-91H,24-31,36-43H2,1-23H3,(H,78,93)(H,79,94)(H,80,92)(H,81,96)(H,82,95)(H,104,105);;1H2/q;;+1;/p-1/t51-,52+,53-,56+,57+,58+,59+,60+,61-,62+,63+,64+,65-;50-,51+,52-,55+,56+,57+,58+,59+,60-,61+,62+,63+,64-;;/m11../s1
InChIKeyZXKZQTJGMGYREQ-IXBATURJSA-M
MW3066.05 g/mol
LogP7.43
Rot. Bonds56

About lithium;4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoic acid;methyl 4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoate;hydroxide

lithium;4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoic acid;methyl 4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoate;hydroxide (PubChem CID 162246734) has the molecular formula C155H267LiN24O33S2 and a molecular weight of 3066.05 g/mol. Its IUPAC name is lithium;4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoic acid;methyl 4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoate;hydroxide.

Molecular Properties

Compound Namelithium;4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoic acid;methyl 4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoate;hydroxide
PubChem CID162246734
Molecular FormulaC155H267LiN24O33S2
Molecular Weight3066.05 g/mol
Exact Mass3063.96
IUPAC Namelithium;4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoic acid;methyl 4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoate;hydroxide
SMILESCC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCNC(=O)c2ccc(C(=O)O)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CSCCCCO)N(C)C1=O.CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCNC(=O)c2ccc(C(=O)OC)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CSCCCCO)N(C)C1=O.[Li+].[OH-]
InChIInChI=1S/C78H134N12O16S.C77H132N12O16S.Li.H2O/c1-25-56-72(99)88(21)61(44-107-39-31-30-38-91)75(102)84(17)58(41-46(4)5)69(96)83-62(49(10)11)76(103)85(18)57(40-45(2)3)68(95)80-52(15)66(93)81-53(16)71(98)86(19)59(42-47(6)7)73(100)87(20)60(43-48(8)9)74(101)89(22)63(50(12)13)77(104)90(23)64(70(97)82-56)65(92)51(14)32-28-26-27-29-37-79-67(94)54-33-35-55(36-34-54)78(105)106-24;1-24-55-71(98)87(21)60(43-106-38-30-29-37-90)74(101)83(17)57(40-45(4)5)68(95)82-61(48(10)11)75(102)84(18)56(39-44(2)3)67(94)79-51(15)65(92)80-52(16)70(97)85(19)58(41-46(6)7)72(99)86(20)59(42-47(8)9)73(100)88(22)62(49(12)13)76(103)89(23)63(69(96)81-55)64(91)50(14)31-27-25-26-28-36-78-66(93)53-32-34-54(35-33-53)77(104)105;;/h33-36,45-53,56-65,91-92H,25-32,37-44H2,1-24H3,(H,79,94)(H,80,95)(H,81,93)(H,82,97)(H,83,96);32-35,44-52,55-64,90-91H,24-31,36-43H2,1-23H3,(H,78,93)(H,79,94)(H,80,92)(H,81,96)(H,82,95)(H,104,105);;1H2/q;;+1;/p-1/t51-,52+,53-,56+,57+,58+,59+,60+,61-,62+,63+,64+,65-;50-,51+,52-,55+,56+,57+,58+,59+,60-,61+,62+,63+,64-;;/m11../s1
InChIKeyZXKZQTJGMGYREQ-IXBATURJSA-M
XLogP7.43
TPSA749.86 Ų
H-Bond Donors15
H-Bond Acceptors34
Rotatable Bonds56
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003066.05
LogP ≤ 57.43
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1034

Analyze lithium;4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoic acid;methyl 4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoic acid;methyl 4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoate;hydroxide?
The IUPAC name of lithium;4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoic acid;methyl 4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoate;hydroxide (CID 162246734) is lithium;4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoic acid;methyl 4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoate;hydroxide.
What is the SMILES notation for lithium;4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoic acid;methyl 4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoate;hydroxide?
The canonical SMILES for lithium;4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoic acid;methyl 4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoate;hydroxide is CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCNC(=O)c2ccc(C(=O)O)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CSCCCCO)N(C)C1=O.CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCNC(=O)c2ccc(C(=O)OC)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CSCCCCO)N(C)C1=O.[Li+].[OH-].
What is the InChIKey of lithium;4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoic acid;methyl 4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoate;hydroxide?
The InChIKey is ZXKZQTJGMGYREQ-IXBATURJSA-M. The full InChI is InChI=1S/C78H134N12O16S.C77H132N12O16S.Li.H2O/c1-25-56-72(99)88(21)61(44-107-39-31-30-38-91)75(102)84(17)58(41-46(4)5)69(96)83-62(49(10)11)76(103)85(18)57(40-45(2)3)68(95)80-52(15)66(93)81-53(16)71(98)86(19)59(42-47(6)7)73(100)87(20)60(43-48(8)9)74(101)89(22)63(50(12)13)77(104)90(23)64(70(97)82-56)65(92)51(14)32-28-26-27-29-37-79-67(94)54-33-35-55(36-34-54)78(105)106-24;1-24-55-71(98)87(21)60(43-106-38-30-29-37-90)74(101)83(17)57(40-45(4)5)68(95)82-61(48(10)11)75(102)84(18)56(39-44(2)3)67(94)79-51(15)65(92)80-52(16)70(97)85(19)58(41-46(6)7)72(99)86(20)59(42-47(8)9)73(100)88(22)62(49(12)13)76(103)89(23)63(69(96)81-55)64(91)50(14)31-27-25-26-28-36-78-66(93)53-32-34-54(35-33-53)77(104)105;;/h33-36,45-53,56-65,91-92H,25-32,37-44H2,1-24H3,(H,79,94)(H,80,95)(H,81,93)(H,82,97)(H,83,96);32-35,44-52,55-64,90-91H,24-31,36-43H2,1-23H3,(H,78,93)(H,79,94)(H,80,92)(H,81,96)(H,82,95)(H,104,105);;1H2/q;;+1;/p-1/t51-,52+,53-,56+,57+,58+,59+,60+,61-,62+,63+,64+,65-;50-,51+,52-,55+,56+,57+,58+,59+,60-,61+,62+,63+,64-;;/m11../s1.
What are the key properties of lithium;4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoic acid;methyl 4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoate;hydroxide?
lithium;4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoic acid;methyl 4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoate;hydroxide has a molecular weight of 3066.05 g/mol, XLogP of 7.43, 56 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoic acid;methyl 4-[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]carbamoyl]benzoate;hydroxide is sourced from PubChem (CID 162246734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).