(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[(6R,7R,8R,9R)-6,7,9,10-tetrahydroxy-5-oxo-8-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]-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-carboxamide

C172H223Cl4N15O58 — CID 161432625

IUPAC(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[(6R,7R,8R,9R)-6,7,9,10-tetrahydroxy-5-oxo-8-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]-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-carboxamide
SMILESCCCCCCCCCCN[C@]1(C)C[C@H](OC2C(O)[C@@H](O)C(CO)O[C@@H]2Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]4C(=O)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCCC(=O)[C@H](O)[C@@H](O)[C@H](OC4OC(CO)C(O)C(O)[C@H]4O)[C@H](O)CO)c4cc(O)cc(O)c4-c4cc2ccc4O)[C@H](O)c2ccc(c(Cl)c2)O3)OC(C)[C@@H]1O.CCCCCCCCCCN[C@]1(C)C[C@H](OC2C(O)[C@@H](O)C(CO)O[C@@H]2Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]4C(=O)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc2ccc4O)[C@H](O)c2ccc(c(Cl)c2)O3)OC(C)[C@@H]1O
InChIInChI=1S/C94H126Cl2N8O34.C78H97Cl2N7O24/c1-7-8-9-10-11-12-13-15-25-100-94(5)37-68(131-42(4)86(94)125)136-85-81(123)78(120)66(40-107)135-93(85)138-84-63-31-46-32-64(84)133-62-23-20-45(29-53(62)96)75(117)73-91(130)102-71(90(129)99-24-16-14-17-56(110)76(118)80(122)83(60(114)38-105)137-92-82(124)79(121)77(119)65(39-106)134-92)51-34-48(108)35-57(111)69(51)50-27-43(18-21-55(50)109)49(88(127)104-73)36-59(113)70(46)101-87(126)47(33-67(97)115)30-58(112)72(103-89(128)54(98-6)26-41(2)3)74(116)44-19-22-61(132-63)52(95)28-44;1-7-8-9-10-11-12-13-14-21-83-78(5)33-59(106-36(4)71(78)99)110-70-68(98)67(97)57(34-88)109-77(70)111-69-55-27-40-28-56(69)108-54-20-17-39(25-47(54)80)66(96)64-75(103)85-62(76(104)105)45-30-42(89)31-50(91)60(45)44-23-37(15-18-49(44)90)43(73(101)87-64)32-52(93)61(40)84-72(100)41(29-58(81)94)26-51(92)63(86-74(102)48(82-6)22-35(2)3)65(95)38-16-19-53(107-55)46(79)24-38/h18-23,27-29,31-32,34-35,41-42,47,49,54,60,65-66,68,70-83,85-86,92-93,98,100,105-109,111,114,116-125H,7-17,24-26,30,33,36-40H2,1-6H3,(H2,97,115)(H,99,129)(H,101,126)(H,102,130)(H,103,128)(H,104,127);15-20,23-25,27-28,30-31,35-36,41,43,48,57,59,61-68,70-71,77,82-83,88-91,95-99H,7-14,21-22,26,29,32-34H2,1-6H3,(H2,81,94)(H,84,100)(H,85,103)(H,86,102)(H,87,101)(H,104,105)/t42?,47-,49+,54+,60+,65?,66?,68-,70+,71-,72-,73-,74+,75+,76-,77?,78-,79?,80+,81?,82+,83+,85?,86-,92?,93+,94+;36?,41-,43+,48+,57?,59-,61+,62-,63-,64-,65+,66+,67-,68?,70?,71-,77+,78+/m00/s1
InChIKeyVYFLIVXQMMUWSC-DUMUOOHFSA-N
MW3570.53 g/mol
LogP6.74
Rot. Bonds59

About (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[(6R,7R,8R,9R)-6,7,9,10-tetrahydroxy-5-oxo-8-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]-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-carboxamide

(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[(6R,7R,8R,9R)-6,7,9,10-tetrahydroxy-5-oxo-8-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]-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-carboxamide (PubChem CID 161432625) has the molecular formula C172H223Cl4N15O58 and a molecular weight of 3570.53 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[(6R,7R,8R,9R)-6,7,9,10-tetrahydroxy-5-oxo-8-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]-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-carboxamide.

Molecular Properties

Compound Name(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[(6R,7R,8R,9R)-6,7,9,10-tetrahydroxy-5-oxo-8-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]-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-carboxamide
PubChem CID161432625
Molecular FormulaC172H223Cl4N15O58
Molecular Weight3570.53 g/mol
Exact Mass3566.37
IUPAC Name(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[(6R,7R,8R,9R)-6,7,9,10-tetrahydroxy-5-oxo-8-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]-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-carboxamide
SMILESCCCCCCCCCCN[C@]1(C)C[C@H](OC2C(O)[C@@H](O)C(CO)O[C@@H]2Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]4C(=O)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCCC(=O)[C@H](O)[C@@H](O)[C@H](OC4OC(CO)C(O)C(O)[C@H]4O)[C@H](O)CO)c4cc(O)cc(O)c4-c4cc2ccc4O)[C@H](O)c2ccc(c(Cl)c2)O3)OC(C)[C@@H]1O.CCCCCCCCCCN[C@]1(C)C[C@H](OC2C(O)[C@@H](O)C(CO)O[C@@H]2Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]4C(=O)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc2ccc4O)[C@H](O)c2ccc(c(Cl)c2)O3)OC(C)[C@@H]1O
InChIInChI=1S/C94H126Cl2N8O34.C78H97Cl2N7O24/c1-7-8-9-10-11-12-13-15-25-100-94(5)37-68(131-42(4)86(94)125)136-85-81(123)78(120)66(40-107)135-93(85)138-84-63-31-46-32-64(84)133-62-23-20-45(29-53(62)96)75(117)73-91(130)102-71(90(129)99-24-16-14-17-56(110)76(118)80(122)83(60(114)38-105)137-92-82(124)79(121)77(119)65(39-106)134-92)51-34-48(108)35-57(111)69(51)50-27-43(18-21-55(50)109)49(88(127)104-73)36-59(113)70(46)101-87(126)47(33-67(97)115)30-58(112)72(103-89(128)54(98-6)26-41(2)3)74(116)44-19-22-61(132-63)52(95)28-44;1-7-8-9-10-11-12-13-14-21-83-78(5)33-59(106-36(4)71(78)99)110-70-68(98)67(97)57(34-88)109-77(70)111-69-55-27-40-28-56(69)108-54-20-17-39(25-47(54)80)66(96)64-75(103)85-62(76(104)105)45-30-42(89)31-50(91)60(45)44-23-37(15-18-49(44)90)43(73(101)87-64)32-52(93)61(40)84-72(100)41(29-58(81)94)26-51(92)63(86-74(102)48(82-6)22-35(2)3)65(95)38-16-19-53(107-55)46(79)24-38/h18-23,27-29,31-32,34-35,41-42,47,49,54,60,65-66,68,70-83,85-86,92-93,98,100,105-109,111,114,116-125H,7-17,24-26,30,33,36-40H2,1-6H3,(H2,97,115)(H,99,129)(H,101,126)(H,102,130)(H,103,128)(H,104,127);15-20,23-25,27-28,30-31,35-36,41,43,48,57,59,61-68,70-71,77,82-83,88-91,95-99H,7-14,21-22,26,29,32-34H2,1-6H3,(H2,81,94)(H,84,100)(H,85,103)(H,86,102)(H,87,101)(H,104,105)/t42?,47-,49+,54+,60+,65?,66?,68-,70+,71-,72-,73-,74+,75+,76-,77?,78-,79?,80+,81?,82+,83+,85?,86-,92?,93+,94+;36?,41-,43+,48+,57?,59-,61+,62-,63-,64-,65+,66+,67-,68?,70?,71-,77+,78+/m00/s1
InChIKeyVYFLIVXQMMUWSC-DUMUOOHFSA-N
XLogP6.74
TPSA1174.05 Ų
H-Bond Donors42
H-Bond Acceptors61
Rotatable Bonds59
Heavy Atoms249
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003570.53
LogP ≤ 56.74
H-Bond Donors ≤ 542
H-Bond Acceptors ≤ 1061

Analyze (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[(6R,7R,8R,9R)-6,7,9,10-tetrahydroxy-5-oxo-8-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]-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-carboxamide with MolForge

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What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[(6R,7R,8R,9R)-6,7,9,10-tetrahydroxy-5-oxo-8-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]-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-carboxamide?
The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[(6R,7R,8R,9R)-6,7,9,10-tetrahydroxy-5-oxo-8-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]-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-carboxamide (CID 161432625) is (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[(6R,7R,8R,9R)-6,7,9,10-tetrahydroxy-5-oxo-8-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]-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-carboxamide.
What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[(6R,7R,8R,9R)-6,7,9,10-tetrahydroxy-5-oxo-8-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]-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-carboxamide?
The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[(6R,7R,8R,9R)-6,7,9,10-tetrahydroxy-5-oxo-8-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]-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-carboxamide is CCCCCCCCCCN[C@]1(C)C[C@H](OC2C(O)[C@@H](O)C(CO)O[C@@H]2Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]4C(=O)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCCC(=O)[C@H](O)[C@@H](O)[C@H](OC4OC(CO)C(O)C(O)[C@H]4O)[C@H](O)CO)c4cc(O)cc(O)c4-c4cc2ccc4O)[C@H](O)c2ccc(c(Cl)c2)O3)OC(C)[C@@H]1O.CCCCCCCCCCN[C@]1(C)C[C@H](OC2C(O)[C@@H](O)C(CO)O[C@@H]2Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]4C(=O)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc2ccc4O)[C@H](O)c2ccc(c(Cl)c2)O3)OC(C)[C@@H]1O.
What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[(6R,7R,8R,9R)-6,7,9,10-tetrahydroxy-5-oxo-8-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]-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-carboxamide?
The InChIKey is VYFLIVXQMMUWSC-DUMUOOHFSA-N. The full InChI is InChI=1S/C94H126Cl2N8O34.C78H97Cl2N7O24/c1-7-8-9-10-11-12-13-15-25-100-94(5)37-68(131-42(4)86(94)125)136-85-81(123)78(120)66(40-107)135-93(85)138-84-63-31-46-32-64(84)133-62-23-20-45(29-53(62)96)75(117)73-91(130)102-71(90(129)99-24-16-14-17-56(110)76(118)80(122)83(60(114)38-105)137-92-82(124)79(121)77(119)65(39-106)134-92)51-34-48(108)35-57(111)69(51)50-27-43(18-21-55(50)109)49(88(127)104-73)36-59(113)70(46)101-87(126)47(33-67(97)115)30-58(112)72(103-89(128)54(98-6)26-41(2)3)74(116)44-19-22-61(132-63)52(95)28-44;1-7-8-9-10-11-12-13-14-21-83-78(5)33-59(106-36(4)71(78)99)110-70-68(98)67(97)57(34-88)109-77(70)111-69-55-27-40-28-56(69)108-54-20-17-39(25-47(54)80)66(96)64-75(103)85-62(76(104)105)45-30-42(89)31-50(91)60(45)44-23-37(15-18-49(44)90)43(73(101)87-64)32-52(93)61(40)84-72(100)41(29-58(81)94)26-51(92)63(86-74(102)48(82-6)22-35(2)3)65(95)38-16-19-53(107-55)46(79)24-38/h18-23,27-29,31-32,34-35,41-42,47,49,54,60,65-66,68,70-83,85-86,92-93,98,100,105-109,111,114,116-125H,7-17,24-26,30,33,36-40H2,1-6H3,(H2,97,115)(H,99,129)(H,101,126)(H,102,130)(H,103,128)(H,104,127);15-20,23-25,27-28,30-31,35-36,41,43,48,57,59,61-68,70-71,77,82-83,88-91,95-99H,7-14,21-22,26,29,32-34H2,1-6H3,(H2,81,94)(H,84,100)(H,85,103)(H,86,102)(H,87,101)(H,104,105)/t42?,47-,49+,54+,60+,65?,66?,68-,70+,71-,72-,73-,74+,75+,76-,77?,78-,79?,80+,81?,82+,83+,85?,86-,92?,93+,94+;36?,41-,43+,48+,57?,59-,61+,62-,63-,64-,65+,66+,67-,68?,70?,71-,77+,78+/m00/s1.
What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[(6R,7R,8R,9R)-6,7,9,10-tetrahydroxy-5-oxo-8-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]-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-carboxamide?
(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[(6R,7R,8R,9R)-6,7,9,10-tetrahydroxy-5-oxo-8-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]-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-carboxamide has a molecular weight of 3570.53 g/mol, XLogP of 6.74, 59 rotatable bonds, 42 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,5R)-3-[(2S,4R,5R)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[(6R,7R,8R,9R)-6,7,9,10-tetrahydroxy-5-oxo-8-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]-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-carboxamide is sourced from PubChem (CID 161432625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).