[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate;N-[2-[1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-methylbenzamide;(19S)-10,19-diethyl-19-hydroxy-7-propan-2-yloxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;(7S,9S)-6,9-dihydroxy-9-(2-hydroxyacetyl)-7-[(3R,5S)-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4-methoxy-11-propan-2-yloxy-8,10-dihydro-7H-tetracene-5,12-dione;(2S,5S)-N-[(3R,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(2R,3R)-3-methyl-4-oxo-4-[[(1S,2R)-1-phenyl-1-propan-2-yloxypropan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide

C173H228Cl2N12O31S — CID 159268308

IUPAC[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate;N-[2-[1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-methylbenzamide;(19S)-10,19-diethyl-19-hydroxy-7-propan-2-yloxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;(7S,9S)-6,9-dihydroxy-9-(2-hydroxyacetyl)-7-[(3R,5S)-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4-methoxy-11-propan-2-yloxy-8,10-dihydro-7H-tetracene-5,12-dione;(2S,5S)-N-[(3R,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(2R,3R)-3-methyl-4-oxo-4-[[(1S,2R)-1-phenyl-1-propan-2-yloxypropan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
SMILESCC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)N[C@H](C)[C@@H](OC(C)C)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CCc1c2c(nc3ccc(OC(C)C)cc13)C1=CC3=C(CCC(=O)[C@]3(O)CC)CN1C2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2.COc1cccc2c1C(=O)c1c(O)c3c(c(OC(C)C)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1C[C@@H](C)C(O)[C@@H](C)C1.Cc1ccc(C(=O)Nc2ccc3nc(C(=O)N4CC(CCl)c5c4cc(OC(C)C)c4cccc(C)c54)cn3c2)cc1
InChIInChI=1S/C43H74N4O6.C39H55ClN2O9S.C33H31ClN4O3.C32H38O10.C26H30N2O3/c1-15-29(8)40(46(13)43(51)34(26(2)3)24-36(48)39(44-12)27(4)5)37(52-14)25-38(49)47-23-19-22-35(47)30(9)31(10)42(50)45-32(11)41(53-28(6)7)33-20-17-16-18-21-33;1-22(2)52-15-14-32(43)41(8)26(6)37(46)50-31-19-33(44)42(9)28-18-27(17-24(4)35(28)40)16-23(3)12-11-13-30(48-10)39(47)20-29(49-34(45)21-39)25(5)36-38(31,7)51-36;1-19(2)41-28-14-27-31(30-21(4)6-5-7-25(28)30)23(15-34)16-38(27)33(40)26-18-37-17-24(12-13-29(37)36-26)35-32(39)22-10-8-20(3)9-11-22;1-14(2)41-31-19-11-32(39,22(34)13-33)12-21(42-17-9-15(3)27(35)16(4)10-17)24(19)30(38)25-26(31)28(36)18-7-6-8-20(40-5)23(18)29(25)37;1-5-18-19-11-17(31-15(3)4)8-9-22(19)27-25-20(18)14-28-13-16-7-10-24(29)26(30,6-2)21(16)12-23(25)28/h16-18,20-21,26-32,34-35,37,39-41,44H,15,19,22-25H2,1-14H3,(H,45,50);11-13,17-18,22,25-26,29-31,36,47H,14-16,19-21H2,1-10H3;5-14,17-19,23H,15-16H2,1-4H3,(H,35,39);6-8,14-17,21,27,33,35,38-39H,9-13H2,1-5H3;8-9,11-12,15,30H,5-7,10,13-14H2,1-4H3/b;13-11+,23-12+;;;/t29-,30+,31+,32+,34-,35-,37+,39-,40?,41+;25-,26+,29+,30-,31+,36+,38+,39-;;15-,16+,17?,21-,27?,32-;26-/m01.00/s1
InChIKeyKXJQSSIWKNJINF-WYOADJTRSA-N
MW3074.75 g/mol
LogP27.01
Rot. Bonds47

About [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate;N-[2-[1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-methylbenzamide;(19S)-10,19-diethyl-19-hydroxy-7-propan-2-yloxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;(7S,9S)-6,9-dihydroxy-9-(2-hydroxyacetyl)-7-[(3R,5S)-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4-methoxy-11-propan-2-yloxy-8,10-dihydro-7H-tetracene-5,12-dione;(2S,5S)-N-[(3R,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(2R,3R)-3-methyl-4-oxo-4-[[(1S,2R)-1-phenyl-1-propan-2-yloxypropan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate;N-[2-[1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-methylbenzamide;(19S)-10,19-diethyl-19-hydroxy-7-propan-2-yloxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;(7S,9S)-6,9-dihydroxy-9-(2-hydroxyacetyl)-7-[(3R,5S)-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4-methoxy-11-propan-2-yloxy-8,10-dihydro-7H-tetracene-5,12-dione;(2S,5S)-N-[(3R,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(2R,3R)-3-methyl-4-oxo-4-[[(1S,2R)-1-phenyl-1-propan-2-yloxypropan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (PubChem CID 159268308) has the molecular formula C173H228Cl2N12O31S and a molecular weight of 3074.75 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate;N-[2-[1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-methylbenzamide;(19S)-10,19-diethyl-19-hydroxy-7-propan-2-yloxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;(7S,9S)-6,9-dihydroxy-9-(2-hydroxyacetyl)-7-[(3R,5S)-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4-methoxy-11-propan-2-yloxy-8,10-dihydro-7H-tetracene-5,12-dione;(2S,5S)-N-[(3R,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(2R,3R)-3-methyl-4-oxo-4-[[(1S,2R)-1-phenyl-1-propan-2-yloxypropan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

Compound Name[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate;N-[2-[1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-methylbenzamide;(19S)-10,19-diethyl-19-hydroxy-7-propan-2-yloxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;(7S,9S)-6,9-dihydroxy-9-(2-hydroxyacetyl)-7-[(3R,5S)-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4-methoxy-11-propan-2-yloxy-8,10-dihydro-7H-tetracene-5,12-dione;(2S,5S)-N-[(3R,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(2R,3R)-3-methyl-4-oxo-4-[[(1S,2R)-1-phenyl-1-propan-2-yloxypropan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
PubChem CID159268308
Molecular FormulaC173H228Cl2N12O31S
Molecular Weight3074.75 g/mol
Exact Mass3071.57
IUPAC Name[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate;N-[2-[1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-methylbenzamide;(19S)-10,19-diethyl-19-hydroxy-7-propan-2-yloxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;(7S,9S)-6,9-dihydroxy-9-(2-hydroxyacetyl)-7-[(3R,5S)-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4-methoxy-11-propan-2-yloxy-8,10-dihydro-7H-tetracene-5,12-dione;(2S,5S)-N-[(3R,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(2R,3R)-3-methyl-4-oxo-4-[[(1S,2R)-1-phenyl-1-propan-2-yloxypropan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
SMILESCC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)N[C@H](C)[C@@H](OC(C)C)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CCc1c2c(nc3ccc(OC(C)C)cc13)C1=CC3=C(CCC(=O)[C@]3(O)CC)CN1C2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2.COc1cccc2c1C(=O)c1c(O)c3c(c(OC(C)C)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1C[C@@H](C)C(O)[C@@H](C)C1.Cc1ccc(C(=O)Nc2ccc3nc(C(=O)N4CC(CCl)c5c4cc(OC(C)C)c4cccc(C)c54)cn3c2)cc1
InChIInChI=1S/C43H74N4O6.C39H55ClN2O9S.C33H31ClN4O3.C32H38O10.C26H30N2O3/c1-15-29(8)40(46(13)43(51)34(26(2)3)24-36(48)39(44-12)27(4)5)37(52-14)25-38(49)47-23-19-22-35(47)30(9)31(10)42(50)45-32(11)41(53-28(6)7)33-20-17-16-18-21-33;1-22(2)52-15-14-32(43)41(8)26(6)37(46)50-31-19-33(44)42(9)28-18-27(17-24(4)35(28)40)16-23(3)12-11-13-30(48-10)39(47)20-29(49-34(45)21-39)25(5)36-38(31,7)51-36;1-19(2)41-28-14-27-31(30-21(4)6-5-7-25(28)30)23(15-34)16-38(27)33(40)26-18-37-17-24(12-13-29(37)36-26)35-32(39)22-10-8-20(3)9-11-22;1-14(2)41-31-19-11-32(39,22(34)13-33)12-21(42-17-9-15(3)27(35)16(4)10-17)24(19)30(38)25-26(31)28(36)18-7-6-8-20(40-5)23(18)29(25)37;1-5-18-19-11-17(31-15(3)4)8-9-22(19)27-25-20(18)14-28-13-16-7-10-24(29)26(30,6-2)21(16)12-23(25)28/h16-18,20-21,26-32,34-35,37,39-41,44H,15,19,22-25H2,1-14H3,(H,45,50);11-13,17-18,22,25-26,29-31,36,47H,14-16,19-21H2,1-10H3;5-14,17-19,23H,15-16H2,1-4H3,(H,35,39);6-8,14-17,21,27,33,35,38-39H,9-13H2,1-5H3;8-9,11-12,15,30H,5-7,10,13-14H2,1-4H3/b;13-11+,23-12+;;;/t29-,30+,31+,32+,34-,35-,37+,39-,40?,41+;25-,26+,29+,30-,31+,36+,38+,39-;;15-,16+,17?,21-,27?,32-;26-/m01.00/s1
InChIKeyKXJQSSIWKNJINF-WYOADJTRSA-N
XLogP27.01
TPSA550.91 Ų
H-Bond Donors9
H-Bond Acceptors37
Rotatable Bonds47
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003074.75
LogP ≤ 527.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1037

Analyze [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate;N-[2-[1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-methylbenzamide;(19S)-10,19-diethyl-19-hydroxy-7-propan-2-yloxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;(7S,9S)-6,9-dihydroxy-9-(2-hydroxyacetyl)-7-[(3R,5S)-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4-methoxy-11-propan-2-yloxy-8,10-dihydro-7H-tetracene-5,12-dione;(2S,5S)-N-[(3R,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(2R,3R)-3-methyl-4-oxo-4-[[(1S,2R)-1-phenyl-1-propan-2-yloxypropan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate;N-[2-[1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-methylbenzamide;(19S)-10,19-diethyl-19-hydroxy-7-propan-2-yloxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;(7S,9S)-6,9-dihydroxy-9-(2-hydroxyacetyl)-7-[(3R,5S)-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4-methoxy-11-propan-2-yloxy-8,10-dihydro-7H-tetracene-5,12-dione;(2S,5S)-N-[(3R,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(2R,3R)-3-methyl-4-oxo-4-[[(1S,2R)-1-phenyl-1-propan-2-yloxypropan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?
The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate;N-[2-[1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-methylbenzamide;(19S)-10,19-diethyl-19-hydroxy-7-propan-2-yloxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;(7S,9S)-6,9-dihydroxy-9-(2-hydroxyacetyl)-7-[(3R,5S)-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4-methoxy-11-propan-2-yloxy-8,10-dihydro-7H-tetracene-5,12-dione;(2S,5S)-N-[(3R,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(2R,3R)-3-methyl-4-oxo-4-[[(1S,2R)-1-phenyl-1-propan-2-yloxypropan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (CID 159268308) is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate;N-[2-[1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-methylbenzamide;(19S)-10,19-diethyl-19-hydroxy-7-propan-2-yloxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;(7S,9S)-6,9-dihydroxy-9-(2-hydroxyacetyl)-7-[(3R,5S)-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4-methoxy-11-propan-2-yloxy-8,10-dihydro-7H-tetracene-5,12-dione;(2S,5S)-N-[(3R,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(2R,3R)-3-methyl-4-oxo-4-[[(1S,2R)-1-phenyl-1-propan-2-yloxypropan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide.
What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate;N-[2-[1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-methylbenzamide;(19S)-10,19-diethyl-19-hydroxy-7-propan-2-yloxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;(7S,9S)-6,9-dihydroxy-9-(2-hydroxyacetyl)-7-[(3R,5S)-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4-methoxy-11-propan-2-yloxy-8,10-dihydro-7H-tetracene-5,12-dione;(2S,5S)-N-[(3R,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(2R,3R)-3-methyl-4-oxo-4-[[(1S,2R)-1-phenyl-1-propan-2-yloxypropan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?
The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate;N-[2-[1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-methylbenzamide;(19S)-10,19-diethyl-19-hydroxy-7-propan-2-yloxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;(7S,9S)-6,9-dihydroxy-9-(2-hydroxyacetyl)-7-[(3R,5S)-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4-methoxy-11-propan-2-yloxy-8,10-dihydro-7H-tetracene-5,12-dione;(2S,5S)-N-[(3R,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(2R,3R)-3-methyl-4-oxo-4-[[(1S,2R)-1-phenyl-1-propan-2-yloxypropan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide is CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)N[C@H](C)[C@@H](OC(C)C)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CCc1c2c(nc3ccc(OC(C)C)cc13)C1=CC3=C(CCC(=O)[C@]3(O)CC)CN1C2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2.COc1cccc2c1C(=O)c1c(O)c3c(c(OC(C)C)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1C[C@@H](C)C(O)[C@@H](C)C1.Cc1ccc(C(=O)Nc2ccc3nc(C(=O)N4CC(CCl)c5c4cc(OC(C)C)c4cccc(C)c54)cn3c2)cc1.
What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate;N-[2-[1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-methylbenzamide;(19S)-10,19-diethyl-19-hydroxy-7-propan-2-yloxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;(7S,9S)-6,9-dihydroxy-9-(2-hydroxyacetyl)-7-[(3R,5S)-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4-methoxy-11-propan-2-yloxy-8,10-dihydro-7H-tetracene-5,12-dione;(2S,5S)-N-[(3R,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(2R,3R)-3-methyl-4-oxo-4-[[(1S,2R)-1-phenyl-1-propan-2-yloxypropan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?
The InChIKey is KXJQSSIWKNJINF-WYOADJTRSA-N. The full InChI is InChI=1S/C43H74N4O6.C39H55ClN2O9S.C33H31ClN4O3.C32H38O10.C26H30N2O3/c1-15-29(8)40(46(13)43(51)34(26(2)3)24-36(48)39(44-12)27(4)5)37(52-14)25-38(49)47-23-19-22-35(47)30(9)31(10)42(50)45-32(11)41(53-28(6)7)33-20-17-16-18-21-33;1-22(2)52-15-14-32(43)41(8)26(6)37(46)50-31-19-33(44)42(9)28-18-27(17-24(4)35(28)40)16-23(3)12-11-13-30(48-10)39(47)20-29(49-34(45)21-39)25(5)36-38(31,7)51-36;1-19(2)41-28-14-27-31(30-21(4)6-5-7-25(28)30)23(15-34)16-38(27)33(40)26-18-37-17-24(12-13-29(37)36-26)35-32(39)22-10-8-20(3)9-11-22;1-14(2)41-31-19-11-32(39,22(34)13-33)12-21(42-17-9-15(3)27(35)16(4)10-17)24(19)30(38)25-26(31)28(36)18-7-6-8-20(40-5)23(18)29(25)37;1-5-18-19-11-17(31-15(3)4)8-9-22(19)27-25-20(18)14-28-13-16-7-10-24(29)26(30,6-2)21(16)12-23(25)28/h16-18,20-21,26-32,34-35,37,39-41,44H,15,19,22-25H2,1-14H3,(H,45,50);11-13,17-18,22,25-26,29-31,36,47H,14-16,19-21H2,1-10H3;5-14,17-19,23H,15-16H2,1-4H3,(H,35,39);6-8,14-17,21,27,33,35,38-39H,9-13H2,1-5H3;8-9,11-12,15,30H,5-7,10,13-14H2,1-4H3/b;13-11+,23-12+;;;/t29-,30+,31+,32+,34-,35-,37+,39-,40?,41+;25-,26+,29+,30-,31+,36+,38+,39-;;15-,16+,17?,21-,27?,32-;26-/m01.00/s1.
What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate;N-[2-[1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-methylbenzamide;(19S)-10,19-diethyl-19-hydroxy-7-propan-2-yloxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;(7S,9S)-6,9-dihydroxy-9-(2-hydroxyacetyl)-7-[(3R,5S)-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4-methoxy-11-propan-2-yloxy-8,10-dihydro-7H-tetracene-5,12-dione;(2S,5S)-N-[(3R,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(2R,3R)-3-methyl-4-oxo-4-[[(1S,2R)-1-phenyl-1-propan-2-yloxypropan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?
[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate;N-[2-[1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-methylbenzamide;(19S)-10,19-diethyl-19-hydroxy-7-propan-2-yloxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;(7S,9S)-6,9-dihydroxy-9-(2-hydroxyacetyl)-7-[(3R,5S)-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4-methoxy-11-propan-2-yloxy-8,10-dihydro-7H-tetracene-5,12-dione;(2S,5S)-N-[(3R,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(2R,3R)-3-methyl-4-oxo-4-[[(1S,2R)-1-phenyl-1-propan-2-yloxypropan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 3074.75 g/mol, XLogP of 27.01, 47 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate;N-[2-[1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-methylbenzamide;(19S)-10,19-diethyl-19-hydroxy-7-propan-2-yloxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;(7S,9S)-6,9-dihydroxy-9-(2-hydroxyacetyl)-7-[(3R,5S)-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4-methoxy-11-propan-2-yloxy-8,10-dihydro-7H-tetracene-5,12-dione;(2S,5S)-N-[(3R,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(2R,3R)-3-methyl-4-oxo-4-[[(1S,2R)-1-phenyl-1-propan-2-yloxypropan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 159268308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).