(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,5-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

C164H196Cl4N20O52 — CID 123694933

IUPAC(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,5-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
SMILESCC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NC(=O)Nc2cc(OCCNC)cc(OCCNC)c2)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.CC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NC(=O)Nc2ccc(OCCNC)c(OCCNC)c2)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/2C82H98Cl2N10O26/c1-8-37(21-35(2)3)75(106)93-66-52(98)25-42(28-61(100)90-81(112)89-43-12-16-56(113-19-17-87-6)57(29-43)114-20-18-88-7)76(107)91-64-41-26-58(116-54-14-10-39(68(66)101)23-48(54)83)72(120-80-73(71(104)70(103)60(34-85)118-80)119-62-33-82(5,86)74(105)36(4)115-62)59(27-41)117-55-15-11-40(24-49(55)84)69(102)67-78(109)92-65(79(110)111)47-30-44(95)31-51(97)63(47)46-22-38(9-13-50(46)96)45(32-53(64)99)77(108)94-67;1-8-37(19-35(2)3)75(106)93-66-54(98)23-42(26-61(100)90-81(112)89-43-27-45(113-17-15-87-6)31-46(28-43)114-18-16-88-7)76(107)91-64-41-24-58(116-56-13-10-39(68(66)101)21-50(56)83)72(120-80-73(71(104)70(103)60(34-85)118-80)119-62-33-82(5,86)74(105)36(4)115-62)59(25-41)117-57-14-11-40(22-51(57)84)69(102)67-78(109)92-65(79(110)111)49-29-44(95)30-53(97)63(49)48-20-38(9-12-52(48)96)47(32-55(64)99)77(108)94-67/h9-16,22-24,26-27,29-31,35-37,42,45,60,62,64-71,73-74,80,87-88,95-97,101-105H,8,17-21,25,28,32-34,85-86H2,1-7H3,(H,91,107)(H,92,109)(H,93,106)(H,94,108)(H,110,111)(H2,89,90,100,112);9-14,20-22,24-25,27-31,35-37,42,47,60,62,64-71,73-74,80,87-88,95-97,101-105H,8,15-19,23,26,32-34,85-86H2,1-7H3,(H,91,107)(H,92,109)(H,93,106)(H,94,108)(H,110,111)(H2,89,90,100,112)/t36-,37+,42-,45+,60+,62-,64+,65-,66-,67-,68+,69+,70+,71-,73+,74+,80-,82-;36-,37+,42-,47+,60+,62-,64+,65-,66-,67-,68+,69+,70+,71-,73+,74+,80-,82-/m00/s1
InChIKeyQFIKFRXLNHCLPM-VRAMOEJPSA-N
MW3421.27 g/mol
LogP9.09
Rot. Bonds44

About (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,5-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,5-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid (PubChem CID 123694933) has the molecular formula C164H196Cl4N20O52 and a molecular weight of 3421.27 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,5-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,5-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
PubChem CID123694933
Molecular FormulaC164H196Cl4N20O52
Molecular Weight3421.27 g/mol
Exact Mass3417.21
IUPAC Name(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,5-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
SMILESCC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NC(=O)Nc2cc(OCCNC)cc(OCCNC)c2)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.CC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NC(=O)Nc2ccc(OCCNC)c(OCCNC)c2)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/2C82H98Cl2N10O26/c1-8-37(21-35(2)3)75(106)93-66-52(98)25-42(28-61(100)90-81(112)89-43-12-16-56(113-19-17-87-6)57(29-43)114-20-18-88-7)76(107)91-64-41-26-58(116-54-14-10-39(68(66)101)23-48(54)83)72(120-80-73(71(104)70(103)60(34-85)118-80)119-62-33-82(5,86)74(105)36(4)115-62)59(27-41)117-55-15-11-40(24-49(55)84)69(102)67-78(109)92-65(79(110)111)47-30-44(95)31-51(97)63(47)46-22-38(9-13-50(46)96)45(32-53(64)99)77(108)94-67;1-8-37(19-35(2)3)75(106)93-66-54(98)23-42(26-61(100)90-81(112)89-43-27-45(113-17-15-87-6)31-46(28-43)114-18-16-88-7)76(107)91-64-41-24-58(116-56-13-10-39(68(66)101)21-50(56)83)72(120-80-73(71(104)70(103)60(34-85)118-80)119-62-33-82(5,86)74(105)36(4)115-62)59(25-41)117-57-14-11-40(22-51(57)84)69(102)67-78(109)92-65(79(110)111)49-29-44(95)30-53(97)63(49)48-20-38(9-12-52(48)96)47(32-55(64)99)77(108)94-67/h9-16,22-24,26-27,29-31,35-37,42,45,60,62,64-71,73-74,80,87-88,95-97,101-105H,8,17-21,25,28,32-34,85-86H2,1-7H3,(H,91,107)(H,92,109)(H,93,106)(H,94,108)(H,110,111)(H2,89,90,100,112);9-14,20-22,24-25,27-31,35-37,42,47,60,62,64-71,73-74,80,87-88,95-97,101-105H,8,15-19,23,26,32-34,85-86H2,1-7H3,(H,91,107)(H,92,109)(H,93,106)(H,94,108)(H,110,111)(H2,89,90,100,112)/t36-,37+,42-,45+,60+,62-,64+,65-,66-,67-,68+,69+,70+,71-,73+,74+,80-,82-;36-,37+,42-,47+,60+,62-,64+,65-,66-,67-,68+,69+,70+,71-,73+,74+,80-,82-/m00/s1
InChIKeyQFIKFRXLNHCLPM-VRAMOEJPSA-N
XLogP9.09
TPSA1115.64 Ų
H-Bond Donors38
H-Bond Acceptors58
Rotatable Bonds44
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003421.27
LogP ≤ 59.09
H-Bond Donors ≤ 538
H-Bond Acceptors ≤ 1058

Analyze (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,5-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid with MolForge

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What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,5-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?
The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,5-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid (CID 123694933) is (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,5-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid.
What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,5-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?
The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,5-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid is CC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NC(=O)Nc2cc(OCCNC)cc(OCCNC)c2)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.CC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NC(=O)Nc2ccc(OCCNC)c(OCCNC)c2)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.
What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,5-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?
The InChIKey is QFIKFRXLNHCLPM-VRAMOEJPSA-N. The full InChI is InChI=1S/2C82H98Cl2N10O26/c1-8-37(21-35(2)3)75(106)93-66-52(98)25-42(28-61(100)90-81(112)89-43-12-16-56(113-19-17-87-6)57(29-43)114-20-18-88-7)76(107)91-64-41-26-58(116-54-14-10-39(68(66)101)23-48(54)83)72(120-80-73(71(104)70(103)60(34-85)118-80)119-62-33-82(5,86)74(105)36(4)115-62)59(27-41)117-55-15-11-40(24-49(55)84)69(102)67-78(109)92-65(79(110)111)47-30-44(95)31-51(97)63(47)46-22-38(9-13-50(46)96)45(32-53(64)99)77(108)94-67;1-8-37(19-35(2)3)75(106)93-66-54(98)23-42(26-61(100)90-81(112)89-43-27-45(113-17-15-87-6)31-46(28-43)114-18-16-88-7)76(107)91-64-41-24-58(116-56-13-10-39(68(66)101)21-50(56)83)72(120-80-73(71(104)70(103)60(34-85)118-80)119-62-33-82(5,86)74(105)36(4)115-62)59(25-41)117-57-14-11-40(22-51(57)84)69(102)67-78(109)92-65(79(110)111)49-29-44(95)30-53(97)63(49)48-20-38(9-12-52(48)96)47(32-55(64)99)77(108)94-67/h9-16,22-24,26-27,29-31,35-37,42,45,60,62,64-71,73-74,80,87-88,95-97,101-105H,8,17-21,25,28,32-34,85-86H2,1-7H3,(H,91,107)(H,92,109)(H,93,106)(H,94,108)(H,110,111)(H2,89,90,100,112);9-14,20-22,24-25,27-31,35-37,42,47,60,62,64-71,73-74,80,87-88,95-97,101-105H,8,15-19,23,26,32-34,85-86H2,1-7H3,(H,91,107)(H,92,109)(H,93,106)(H,94,108)(H,110,111)(H2,89,90,100,112)/t36-,37+,42-,45+,60+,62-,64+,65-,66-,67-,68+,69+,70+,71-,73+,74+,80-,82-;36-,37+,42-,47+,60+,62-,64+,65-,66-,67-,68+,69+,70+,71-,73+,74+,80-,82-/m00/s1.
What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,5-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?
(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,5-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid has a molecular weight of 3421.27 g/mol, XLogP of 9.09, 44 rotatable bonds, 38 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,4-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-[2-[[3,5-bis[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 123694933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).