methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-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-carbonyl]amino]methyl]cyclohexane-1-carboxylate;methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)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-carbonyl]amino]methyl]cyclohexane-1-carboxylate

C130H131N27O22S12 — CID 159571771

IUPACmethyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-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-carbonyl]amino]methyl]cyclohexane-1-carboxylate;methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)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-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCN(CC)CCOc1ccc(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)NCC5CCC(C(=O)OC)CC5)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C2=O)cc1.COC(=O)C1CCC(CNC(=O)c2csc(-c3ccc4c(n3)-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)NC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc-4n3)n2)CC1
InChIInChI=1S/C68H72N14O11S6.C62H59N13O11S6/c1-6-81(7-2)23-24-93-40-19-15-36(16-20-40)25-44-67(90)82-28-50(83)34(3)55(82)66-78-49(33-98-66)63-74-45(29-95-63)53-41(21-22-42(71-53)62-76-46(30-96-62)57(86)70-27-37-13-17-39(18-14-37)68(91)92-5)61-75-47(31-94-61)58(87)72-43(26-51(69)84)64-80-52(35(4)99-64)60(89)79-54(56(85)38-11-9-8-10-12-38)65-77-48(32-97-65)59(88)73-44;1-28-44(77)22-75-49(28)60-72-43(27-91-60)57-68-39(23-88-57)47-35(17-18-36(65-47)56-70-40(24-89-56)51(80)64-21-31-9-13-33(14-10-31)62(85)86-3)55-69-41(25-87-55)52(81)66-37(20-45(63)78)58-74-46(29(2)92-58)54(83)73-48(50(79)32-7-5-4-6-8-32)59-71-42(26-90-59)53(82)67-38(61(75)84)19-30-11-15-34(76)16-12-30/h8-12,15-16,19-22,29-34,37,39,43-44,50,54-56,83,85H,6-7,13-14,17-18,23-28H2,1-5H3,(H2,69,84)(H,70,86)(H,72,87)(H,73,88)(H,79,89);4-8,11-12,15-18,23-28,31,33,37-38,44,48-50,76-77,79H,9-10,13-14,19-22H2,1-3H3,(H2,63,78)(H,64,80)(H,66,81)(H,67,82)(H,73,83)/t34-,37?,39?,43-,44-,50-,54-,55-,56+;28-,31?,33?,37-,38-,44-,48-,49-,50+/m00/s1
InChIKeyMHXGSYGTMGMDMT-XQUAPLOZSA-N
MW2808.45 g/mol
LogP17.01
Rot. Bonds28

About methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-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-carbonyl]amino]methyl]cyclohexane-1-carboxylate;methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)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-carbonyl]amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-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-carbonyl]amino]methyl]cyclohexane-1-carboxylate;methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)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-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 159571771) has the molecular formula C130H131N27O22S12 and a molecular weight of 2808.45 g/mol. Its IUPAC name is methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-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-carbonyl]amino]methyl]cyclohexane-1-carboxylate;methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)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-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-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-carbonyl]amino]methyl]cyclohexane-1-carboxylate;methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)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-carbonyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID159571771
Molecular FormulaC130H131N27O22S12
Molecular Weight2808.45 g/mol
Exact Mass2805.66
IUPAC Namemethyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-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-carbonyl]amino]methyl]cyclohexane-1-carboxylate;methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)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-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCN(CC)CCOc1ccc(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)NCC5CCC(C(=O)OC)CC5)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C2=O)cc1.COC(=O)C1CCC(CNC(=O)c2csc(-c3ccc4c(n3)-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)NC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc-4n3)n2)CC1
InChIInChI=1S/C68H72N14O11S6.C62H59N13O11S6/c1-6-81(7-2)23-24-93-40-19-15-36(16-20-40)25-44-67(90)82-28-50(83)34(3)55(82)66-78-49(33-98-66)63-74-45(29-95-63)53-41(21-22-42(71-53)62-76-46(30-96-62)57(86)70-27-37-13-17-39(18-14-37)68(91)92-5)61-75-47(31-94-61)58(87)72-43(26-51(69)84)64-80-52(35(4)99-64)60(89)79-54(56(85)38-11-9-8-10-12-38)65-77-48(32-97-65)59(88)73-44;1-28-44(77)22-75-49(28)60-72-43(27-91-60)57-68-39(23-88-57)47-35(17-18-36(65-47)56-70-40(24-89-56)51(80)64-21-31-9-13-33(14-10-31)62(85)86-3)55-69-41(25-87-55)52(81)66-37(20-45(63)78)58-74-46(29(2)92-58)54(83)73-48(50(79)32-7-5-4-6-8-32)59-71-42(26-90-59)53(82)67-38(61(75)84)19-30-11-15-34(76)16-12-30/h8-12,15-16,19-22,29-34,37,39,43-44,50,54-56,83,85H,6-7,13-14,17-18,23-28H2,1-5H3,(H2,69,84)(H,70,86)(H,72,87)(H,73,88)(H,79,89);4-8,11-12,15-18,23-28,31,33,37-38,44,48-50,76-77,79H,9-10,13-14,19-22H2,1-3H3,(H2,63,78)(H,64,80)(H,66,81)(H,67,82)(H,73,83)/t34-,37?,39?,43-,44-,50-,54-,55-,56+;28-,31?,33?,37-,38-,44-,48-,49-,50+/m00/s1
InChIKeyMHXGSYGTMGMDMT-XQUAPLOZSA-N
XLogP17.01
TPSA706.28 Ų
H-Bond Donors15
H-Bond Acceptors49
Rotatable Bonds28
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002808.45
LogP ≤ 517.01
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1049

Analyze methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-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-carbonyl]amino]methyl]cyclohexane-1-carboxylate;methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)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-carbonyl]amino]methyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-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-carbonyl]amino]methyl]cyclohexane-1-carboxylate;methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)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-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-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-carbonyl]amino]methyl]cyclohexane-1-carboxylate;methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)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-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 159571771) is methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-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-carbonyl]amino]methyl]cyclohexane-1-carboxylate;methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)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-carbonyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-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-carbonyl]amino]methyl]cyclohexane-1-carboxylate;methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)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-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-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-carbonyl]amino]methyl]cyclohexane-1-carboxylate;methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)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-carbonyl]amino]methyl]cyclohexane-1-carboxylate is CCN(CC)CCOc1ccc(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)NCC5CCC(C(=O)OC)CC5)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C2=O)cc1.COC(=O)C1CCC(CNC(=O)c2csc(-c3ccc4c(n3)-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)NC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc-4n3)n2)CC1.
What is the InChIKey of methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-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-carbonyl]amino]methyl]cyclohexane-1-carboxylate;methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)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-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is MHXGSYGTMGMDMT-XQUAPLOZSA-N. The full InChI is InChI=1S/C68H72N14O11S6.C62H59N13O11S6/c1-6-81(7-2)23-24-93-40-19-15-36(16-20-40)25-44-67(90)82-28-50(83)34(3)55(82)66-78-49(33-98-66)63-74-45(29-95-63)53-41(21-22-42(71-53)62-76-46(30-96-62)57(86)70-27-37-13-17-39(18-14-37)68(91)92-5)61-75-47(31-94-61)58(87)72-43(26-51(69)84)64-80-52(35(4)99-64)60(89)79-54(56(85)38-11-9-8-10-12-38)65-77-48(32-97-65)59(88)73-44;1-28-44(77)22-75-49(28)60-72-43(27-91-60)57-68-39(23-88-57)47-35(17-18-36(65-47)56-70-40(24-89-56)51(80)64-21-31-9-13-33(14-10-31)62(85)86-3)55-69-41(25-87-55)52(81)66-37(20-45(63)78)58-74-46(29(2)92-58)54(83)73-48(50(79)32-7-5-4-6-8-32)59-71-42(26-90-59)53(82)67-38(61(75)84)19-30-11-15-34(76)16-12-30/h8-12,15-16,19-22,29-34,37,39,43-44,50,54-56,83,85H,6-7,13-14,17-18,23-28H2,1-5H3,(H2,69,84)(H,70,86)(H,72,87)(H,73,88)(H,79,89);4-8,11-12,15-18,23-28,31,33,37-38,44,48-50,76-77,79H,9-10,13-14,19-22H2,1-3H3,(H2,63,78)(H,64,80)(H,66,81)(H,67,82)(H,73,83)/t34-,37?,39?,43-,44-,50-,54-,55-,56+;28-,31?,33?,37-,38-,44-,48-,49-,50+/m00/s1.
What are the key properties of methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-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-carbonyl]amino]methyl]cyclohexane-1-carboxylate;methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)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-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-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-carbonyl]amino]methyl]cyclohexane-1-carboxylate;methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)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-carbonyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 2808.45 g/mol, XLogP of 17.01, 28 rotatable bonds, 15 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-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-carbonyl]amino]methyl]cyclohexane-1-carboxylate;methyl 4-[[[2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)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-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 159571771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).