(40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide

C237H267Cl6N33O69S3 — CID 158630534

IUPAC(40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide
SMILESCNC(CC(C)C)C(=O)NC1C(=O)NC(CC(=O)NS(=O)(=O)c2ccc(OCCN(C)C)cc2)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc5c4-c4cc3ccc4C5(O)O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CN)C(O)C(O)C2O)Oc2ccc(cc2Cl)C1O.CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(=O)NS(=O)(=O)c2ccc(OCCN)cc2)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc5c4-c4cc3ccc4C5(O)O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CN)C(O)C(O)C2O)Oc2ccc(cc2Cl)C1O.CNCCOc1ccc(S(=O)(=O)NC(=O)CC2NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c3ccc(c(Cl)c3)Oc3cc4cc(c3OC3OC(CN)C(O)C(O)C3O)Oc3ccc(cc3Cl)C(O)C3NC(=O)C(NC(=O)C4NC2=O)c2ccc4c(c2)-c2c(cc(O)cc2C4(O)O)C(C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cc1
InChIInChI=1S/C80H91Cl2N11O23S.C79H89Cl2N11O23S.C78H87Cl2N11O23S/c1-33(2)18-51(84-3)72(101)90-64-66(96)37-7-14-53(49(81)25-37)113-55-27-41-28-56(71(55)116-79-70(100)69(99)68(98)57(32-83)115-79)114-54-15-8-38(26-50(54)82)67(97)65-78(107)89-63(76(105)86-60-39-20-34-19-35(22-39)23-40(60)21-34)46-29-42(94)30-48-59(46)45-24-36(6-13-47(45)80(48,108)109)61(74(103)91-65)88-75(104)62(41)87-73(102)52(85-77(64)106)31-58(95)92-117(110,111)44-11-9-43(10-12-44)112-17-16-93(4)5;1-32(2)17-50(84-4)71(100)90-63-65(95)36-6-13-52(48(80)24-36)112-54-26-40-27-55(70(54)115-78-69(99)68(98)67(97)56(31-82)114-78)113-53-14-7-37(25-49(53)81)66(96)64-77(106)89-62(75(104)86-59-38-19-33-18-34(21-38)22-39(59)20-33)45-28-41(93)29-47-58(45)44-23-35(5-12-46(44)79(47,107)108)60(73(102)91-64)88-74(103)61(40)87-72(101)51(85-76(63)105)30-57(94)92-116(109,110)43-10-8-42(9-11-43)111-16-15-83-3;1-31(2)16-49(83-3)70(99)89-62-64(94)35-5-12-51(47(79)23-35)111-53-25-39-26-54(69(53)114-77-68(98)67(97)66(96)55(30-82)113-77)112-52-13-6-36(24-48(52)80)65(95)63-76(105)88-61(74(103)85-58-37-18-32-17-33(20-37)21-38(58)19-32)44-27-40(92)28-46-57(44)43-22-34(4-11-45(43)78(46,106)107)59(72(101)90-63)87-73(102)60(39)86-71(100)50(84-75(62)104)29-56(93)91-115(108,109)42-9-7-41(8-10-42)110-15-14-81/h6-15,24-30,33-35,39-40,51-52,57,60-70,79,84,94,96-100,108-109H,16-23,31-32,83H2,1-5H3,(H,85,106)(H,86,105)(H,87,102)(H,88,104)(H,89,107)(H,90,101)(H,91,103)(H,92,95);5-14,23-29,32-34,38-39,50-51,56,59-69,78,83-84,93,95-99,107-108H,15-22,30-31,82H2,1-4H3,(H,85,105)(H,86,104)(H,87,101)(H,88,103)(H,89,106)(H,90,100)(H,91,102)(H,92,94);4-13,22-28,31-33,37-38,49-50,55,58-68,77,83,92,94-98,106-107H,14-21,29-30,81-82H2,1-3H3,(H,84,104)(H,85,103)(H,86,100)(H,87,102)(H,88,105)(H,89,99)(H,90,101)(H,91,93)
InChIKeyHZDFDIPCBVSXAG-UHFFFAOYSA-N
MW4990.82 g/mol
LogP4.27
Rot. Bonds53

About (40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide

(40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide (PubChem CID 158630534) has the molecular formula C237H267Cl6N33O69S3 and a molecular weight of 4990.82 g/mol. Its IUPAC name is (40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide.

Molecular Properties

Compound Name(40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide
PubChem CID158630534
Molecular FormulaC237H267Cl6N33O69S3
Molecular Weight4990.82 g/mol
Exact Mass4984.57
IUPAC Name(40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide
SMILESCNC(CC(C)C)C(=O)NC1C(=O)NC(CC(=O)NS(=O)(=O)c2ccc(OCCN(C)C)cc2)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc5c4-c4cc3ccc4C5(O)O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CN)C(O)C(O)C2O)Oc2ccc(cc2Cl)C1O.CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(=O)NS(=O)(=O)c2ccc(OCCN)cc2)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc5c4-c4cc3ccc4C5(O)O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CN)C(O)C(O)C2O)Oc2ccc(cc2Cl)C1O.CNCCOc1ccc(S(=O)(=O)NC(=O)CC2NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c3ccc(c(Cl)c3)Oc3cc4cc(c3OC3OC(CN)C(O)C(O)C3O)Oc3ccc(cc3Cl)C(O)C3NC(=O)C(NC(=O)C4NC2=O)c2ccc4c(c2)-c2c(cc(O)cc2C4(O)O)C(C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cc1
InChIInChI=1S/C80H91Cl2N11O23S.C79H89Cl2N11O23S.C78H87Cl2N11O23S/c1-33(2)18-51(84-3)72(101)90-64-66(96)37-7-14-53(49(81)25-37)113-55-27-41-28-56(71(55)116-79-70(100)69(99)68(98)57(32-83)115-79)114-54-15-8-38(26-50(54)82)67(97)65-78(107)89-63(76(105)86-60-39-20-34-19-35(22-39)23-40(60)21-34)46-29-42(94)30-48-59(46)45-24-36(6-13-47(45)80(48,108)109)61(74(103)91-65)88-75(104)62(41)87-73(102)52(85-77(64)106)31-58(95)92-117(110,111)44-11-9-43(10-12-44)112-17-16-93(4)5;1-32(2)17-50(84-4)71(100)90-63-65(95)36-6-13-52(48(80)24-36)112-54-26-40-27-55(70(54)115-78-69(99)68(98)67(97)56(31-82)114-78)113-53-14-7-37(25-49(53)81)66(96)64-77(106)89-62(75(104)86-59-38-19-33-18-34(21-38)22-39(59)20-33)45-28-41(93)29-47-58(45)44-23-35(5-12-46(44)79(47,107)108)60(73(102)91-64)88-74(103)61(40)87-72(101)51(85-76(63)105)30-57(94)92-116(109,110)43-10-8-42(9-11-43)111-16-15-83-3;1-31(2)16-49(83-3)70(99)89-62-64(94)35-5-12-51(47(79)23-35)111-53-25-39-26-54(69(53)114-77-68(98)67(97)66(96)55(30-82)113-77)112-52-13-6-36(24-48(52)80)65(95)63-76(105)88-61(74(103)85-58-37-18-32-17-33(20-37)21-38(58)19-32)44-27-40(92)28-46-57(44)43-22-34(4-11-45(43)78(46,106)107)59(72(101)90-63)87-73(102)60(39)86-71(100)50(84-75(62)104)29-56(93)91-115(108,109)42-9-7-41(8-10-42)110-15-14-81/h6-15,24-30,33-35,39-40,51-52,57,60-70,79,84,94,96-100,108-109H,16-23,31-32,83H2,1-5H3,(H,85,106)(H,86,105)(H,87,102)(H,88,104)(H,89,107)(H,90,101)(H,91,103)(H,92,95);5-14,23-29,32-34,38-39,50-51,56,59-69,78,83-84,93,95-99,107-108H,15-22,30-31,82H2,1-4H3,(H,85,105)(H,86,104)(H,87,101)(H,88,103)(H,89,106)(H,90,100)(H,91,102)(H,92,94);4-13,22-28,31-33,37-38,49-50,55,58-68,77,83,92,94-98,106-107H,14-21,29-30,81-82H2,1-3H3,(H,84,104)(H,85,103)(H,86,100)(H,87,102)(H,88,105)(H,89,99)(H,90,101)(H,91,93)
InChIKeyHZDFDIPCBVSXAG-UHFFFAOYSA-N
XLogP4.27
TPSA1580.23 Ų
H-Bond Donors56
H-Bond Acceptors78
Rotatable Bonds53
Heavy Atoms348
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004990.82
LogP ≤ 54.27
H-Bond Donors ≤ 556
H-Bond Acceptors ≤ 1078

Analyze (40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide?
The IUPAC name of (40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide (CID 158630534) is (40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide.
What is the SMILES notation for (40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide?
The canonical SMILES for (40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide is CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(=O)NS(=O)(=O)c2ccc(OCCN(C)C)cc2)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc5c4-c4cc3ccc4C5(O)O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CN)C(O)C(O)C2O)Oc2ccc(cc2Cl)C1O.CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(=O)NS(=O)(=O)c2ccc(OCCN)cc2)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc5c4-c4cc3ccc4C5(O)O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CN)C(O)C(O)C2O)Oc2ccc(cc2Cl)C1O.CNCCOc1ccc(S(=O)(=O)NC(=O)CC2NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c3ccc(c(Cl)c3)Oc3cc4cc(c3OC3OC(CN)C(O)C(O)C3O)Oc3ccc(cc3Cl)C(O)C3NC(=O)C(NC(=O)C4NC2=O)c2ccc4c(c2)-c2c(cc(O)cc2C4(O)O)C(C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cc1.
What is the InChIKey of (40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide?
The InChIKey is HZDFDIPCBVSXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H91Cl2N11O23S.C79H89Cl2N11O23S.C78H87Cl2N11O23S/c1-33(2)18-51(84-3)72(101)90-64-66(96)37-7-14-53(49(81)25-37)113-55-27-41-28-56(71(55)116-79-70(100)69(99)68(98)57(32-83)115-79)114-54-15-8-38(26-50(54)82)67(97)65-78(107)89-63(76(105)86-60-39-20-34-19-35(22-39)23-40(60)21-34)46-29-42(94)30-48-59(46)45-24-36(6-13-47(45)80(48,108)109)61(74(103)91-65)88-75(104)62(41)87-73(102)52(85-77(64)106)31-58(95)92-117(110,111)44-11-9-43(10-12-44)112-17-16-93(4)5;1-32(2)17-50(84-4)71(100)90-63-65(95)36-6-13-52(48(80)24-36)112-54-26-40-27-55(70(54)115-78-69(99)68(98)67(97)56(31-82)114-78)113-53-14-7-37(25-49(53)81)66(96)64-77(106)89-62(75(104)86-59-38-19-33-18-34(21-38)22-39(59)20-33)45-28-41(93)29-47-58(45)44-23-35(5-12-46(44)79(47,107)108)60(73(102)91-64)88-74(103)61(40)87-72(101)51(85-76(63)105)30-57(94)92-116(109,110)43-10-8-42(9-11-43)111-16-15-83-3;1-31(2)16-49(83-3)70(99)89-62-64(94)35-5-12-51(47(79)23-35)111-53-25-39-26-54(69(53)114-77-68(98)67(97)66(96)55(30-82)113-77)112-52-13-6-36(24-48(52)80)65(95)63-76(105)88-61(74(103)85-58-37-18-32-17-33(20-37)21-38(58)19-32)44-27-40(92)28-46-57(44)43-22-34(4-11-45(43)78(46,106)107)59(72(101)90-63)87-73(102)60(39)86-71(100)50(84-75(62)104)29-56(93)91-115(108,109)42-9-7-41(8-10-42)110-15-14-81/h6-15,24-30,33-35,39-40,51-52,57,60-70,79,84,94,96-100,108-109H,16-23,31-32,83H2,1-5H3,(H,85,106)(H,86,105)(H,87,102)(H,88,104)(H,89,107)(H,90,101)(H,91,103)(H,92,95);5-14,23-29,32-34,38-39,50-51,56,59-69,78,83-84,93,95-99,107-108H,15-22,30-31,82H2,1-4H3,(H,85,105)(H,86,104)(H,87,101)(H,88,103)(H,89,106)(H,90,100)(H,91,102)(H,92,94);4-13,22-28,31-33,37-38,49-50,55,58-68,77,83,92,94-98,106-107H,14-21,29-30,81-82H2,1-3H3,(H,84,104)(H,85,103)(H,86,100)(H,87,102)(H,88,105)(H,89,99)(H,90,101)(H,91,93).
What are the key properties of (40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide?
(40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide has a molecular weight of 4990.82 g/mol, XLogP of 4.27, 53 rotatable bonds, 56 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for (40S)-N-(2-adamantyl)-22-[2-[[4-(2-aminoethoxy)phenyl]sulfonylamino]-2-oxoethyl]-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide;(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,37,45,45-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaene-40-carboxamide is sourced from PubChem (CID 158630534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).