2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxylic acid

C109H96N26O19S12 — CID 161140650

IUPAC2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)NC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(=O)O)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C2=O)cc1.Cc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N1C[C@H](O)[C@H](C)[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(N)=O)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O
InChIInChI=1S/C55H50N14O9S6.C54H46N12O10S6/c1-24-38(70)18-69-43(24)54-66-37(23-83-54)51-62-33(19-80-51)41-29(12-13-30(59-41)50-63-34(20-81-50)45(58)73)49-64-35(21-79-49)46(74)60-31(17-39(57)71)52-68-40(25(2)84-52)48(76)67-42(44(72)27-6-4-3-5-7-27)53-65-36(22-82-53)47(75)61-32(55(69)77)16-26-8-10-28(11-9-26)78-15-14-56;1-23-37(67)17-66-42(23)52-62-35(21-81-52)49-59-32(18-78-49)40-28(13-14-29(56-40)48-63-36(22-79-48)54(74)75)47-60-33(19-77-47)44(70)57-30(16-38(55)68)50-65-39(24(2)82-50)46(72)64-41(43(69)26-7-5-4-6-8-26)51-61-34(20-80-51)45(71)58-31(53(66)73)15-25-9-11-27(76-3)12-10-25/h3-13,19-24,31-32,38,42-44,70,72H,14-18,56H2,1-2H3,(H2,57,71)(H2,58,73)(H,60,74)(H,61,75)(H,67,76);4-14,18-23,30-31,37,41-43,67,69H,15-17H2,1-3H3,(H2,55,68)(H,57,70)(H,58,71)(H,64,72)(H,74,75)/t24-,31-,32-,38-,42-,43-,44+;23-,30-,31-,37-,41-,42-,43+/m00/s1
InChIKeyUNKAVFLDJAPDHH-WJGBYZSNSA-N
MW2458.93 g/mol
LogP13.31
Rot. Bonds20

About 2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxylic acid

2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 161140650) has the molecular formula C109H96N26O19S12 and a molecular weight of 2458.93 g/mol. Its IUPAC name is 2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID161140650
Molecular FormulaC109H96N26O19S12
Molecular Weight2458.93 g/mol
Exact Mass2456.40
IUPAC Name2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)NC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(=O)O)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C2=O)cc1.Cc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N1C[C@H](O)[C@H](C)[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(N)=O)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O
InChIInChI=1S/C55H50N14O9S6.C54H46N12O10S6/c1-24-38(70)18-69-43(24)54-66-37(23-83-54)51-62-33(19-80-51)41-29(12-13-30(59-41)50-63-34(20-81-50)45(58)73)49-64-35(21-79-49)46(74)60-31(17-39(57)71)52-68-40(25(2)84-52)48(76)67-42(44(72)27-6-4-3-5-7-27)53-65-36(22-82-53)47(75)61-32(55(69)77)16-26-8-10-28(11-9-26)78-15-14-56;1-23-37(67)17-66-42(23)52-62-35(21-81-52)49-59-32(18-78-49)40-28(13-14-29(56-40)48-63-36(22-79-48)54(74)75)47-60-33(19-77-47)44(70)57-30(16-38(55)68)50-65-39(24(2)82-50)46(72)64-41(43(69)26-7-5-4-6-8-26)51-61-34(20-80-51)45(71)58-31(53(66)73)15-25-9-11-27(76-3)12-10-25/h3-13,19-24,31-32,38,42-44,70,72H,14-18,56H2,1-2H3,(H2,57,71)(H2,58,73)(H,60,74)(H,61,75)(H,67,76);4-14,18-23,30-31,37,41-43,67,69H,15-17H2,1-3H3,(H2,55,68)(H,57,70)(H,58,71)(H,64,72)(H,74,75)/t24-,31-,32-,38-,42-,43-,44+;23-,30-,31-,37-,41-,42-,43+/m00/s1
InChIKeyUNKAVFLDJAPDHH-WJGBYZSNSA-N
XLogP13.31
TPSA687.65 Ų
H-Bond Donors15
H-Bond Acceptors45
Rotatable Bonds20
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002458.93
LogP ≤ 513.31
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1045

Analyze 2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxylic acid (CID 161140650) is 2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxylic acid is COc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)NC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(=O)O)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C2=O)cc1.Cc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N1C[C@H](O)[C@H](C)[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(N)=O)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O.
What is the InChIKey of 2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UNKAVFLDJAPDHH-WJGBYZSNSA-N. The full InChI is InChI=1S/C55H50N14O9S6.C54H46N12O10S6/c1-24-38(70)18-69-43(24)54-66-37(23-83-54)51-62-33(19-80-51)41-29(12-13-30(59-41)50-63-34(20-81-50)45(58)73)49-64-35(21-79-49)46(74)60-31(17-39(57)71)52-68-40(25(2)84-52)48(76)67-42(44(72)27-6-4-3-5-7-27)53-65-36(22-82-53)47(75)61-32(55(69)77)16-26-8-10-28(11-9-26)78-15-14-56;1-23-37(67)17-66-42(23)52-62-35(21-81-52)49-59-32(18-78-49)40-28(13-14-29(56-40)48-63-36(22-79-48)54(74)75)47-60-33(19-77-47)44(70)57-30(16-38(55)68)50-65-39(24(2)82-50)46(72)64-41(43(69)26-7-5-4-6-8-26)51-61-34(20-80-51)45(71)58-31(53(66)73)15-25-9-11-27(76-3)12-10-25/h3-13,19-24,31-32,38,42-44,70,72H,14-18,56H2,1-2H3,(H2,57,71)(H2,58,73)(H,60,74)(H,61,75)(H,67,76);4-14,18-23,30-31,37,41-43,67,69H,15-17H2,1-3H3,(H2,55,68)(H,57,70)(H,58,71)(H,64,72)(H,74,75)/t24-,31-,32-,38-,42-,43-,44+;23-,30-,31-,37-,41-,42-,43+/m00/s1.
What are the key properties of 2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxylic acid?
2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 2458.93 g/mol, XLogP of 13.31, 20 rotatable bonds, 15 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 161140650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).