(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide

C199H316N8O98S7 — CID 159140899

IUPAC(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide
SMILESC/C(=C\c1csc(CN)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.CN[C@H](CSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)NCc7nc(/C=C(\C)[C@H]8C[C@H]9O[C@@]9(C)CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O8)cs7)O[C@@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)NCc1nc(/C=C(\C)C2C[C@H]3O[C@@]3(C)CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O2)cs1.CN[C@H](CSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)O)O[C@@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)O
InChIInChI=1S/C113H177N5O51S4.C59H97NO41S2.C27H42N2O6S/c1-47-17-15-21-112(12)70(168-112)30-59(152-74(128)32-68(126)110(8,9)99(146)52(6)76(47)130)49(3)27-55-42-172-72(117-55)34-115-101(148)54(29-57(125)20-24-151-26-25-150-23-19-51(5)124)41-170-45-66-97-83(137)90(144)108(159-66)164-95-64(39-122)155-105(86(140)79(95)133)163-94-63(38-121)158-107(89(143)82(94)136)167-98-67(160-109(91(145)84(98)138)165-96-65(40-123)156-104(87(141)80(96)134)161-92-61(36-119)154-103(85(139)78(92)132)162-93-62(37-120)157-106(166-97)88(142)81(93)135)46-171-44-58(114-14)102(149)116-35-73-118-56(43-173-73)28-50(4)60-31-71-113(13,169-71)22-16-18-48(2)77(131)53(7)100(147)111(10,11)69(127)33-75(129)153-60;1-19(66)3-5-86-7-8-87-6-4-21(67)9-20(51(82)83)15-102-17-28-49-35(73)42(80)58(93-28)98-47-26(13-64)89-55(38(76)31(47)69)97-46-25(12-63)92-57(41(79)34(46)72)101-50-29(18-103-16-22(60-2)52(84)85)94-59(43(81)36(50)74)99-48-27(14-65)90-54(39(77)32(48)70)95-44-23(10-61)88-53(37(75)30(44)68)96-45-24(11-62)91-56(100-49)40(78)33(45)71;1-15-8-7-9-27(6)21(35-27)11-19(16(2)10-18-14-36-22(13-28)29-18)34-23(31)12-20(30)26(4,5)25(33)17(3)24(15)32/h27-28,42-43,47-48,52-54,58-71,76-98,103-109,114,119-123,126-127,130-145H,15-26,29-41,44-46H2,1-14H3,(H,115,148)(H,116,149);20,22-50,53-65,68-81H,3-18H2,1-2H3,(H,82,83)(H,84,85);10,14-15,17,19-21,24,30,32H,7-9,11-13,28H2,1-6H3/b49-27+,50-28+;;16-10+/t47-,48-,52+,53+,54-,58-,59-,60?,61?,62?,63?,64?,65?,66?,67?,68-,69-,70-,71-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85?,86?,87?,88?,89?,90?,91?,92-,93-,94-,95-,96-,97-,98-,103+,104-,105+,106-,107+,108+,109+,112+,113+;20-,22-,23?,24?,25?,26?,27?,28?,29?,30-,31-,32-,33-,34-,35-,36-,37?,38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48-,49-,50-,53+,54-,55+,56-,57+,58+,59+;15-,17+,19-,20-,21-,24-,27+/m110/s1
InChIKeyKIBSINJRJDSGLG-QGKKNZCHSA-N
MW4613.14 g/mol
LogP-14.97
Rot. Bonds65

About (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide

(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide (PubChem CID 159140899) has the molecular formula C199H316N8O98S7 and a molecular weight of 4613.14 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide.

Molecular Properties

Compound Name(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide
PubChem CID159140899
Molecular FormulaC199H316N8O98S7
Molecular Weight4613.14 g/mol
Exact Mass4609.80
IUPAC Name(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide
SMILESC/C(=C\c1csc(CN)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.CN[C@H](CSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)NCc7nc(/C=C(\C)[C@H]8C[C@H]9O[C@@]9(C)CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O8)cs7)O[C@@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)NCc1nc(/C=C(\C)C2C[C@H]3O[C@@]3(C)CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O2)cs1.CN[C@H](CSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)O)O[C@@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)O
InChIInChI=1S/C113H177N5O51S4.C59H97NO41S2.C27H42N2O6S/c1-47-17-15-21-112(12)70(168-112)30-59(152-74(128)32-68(126)110(8,9)99(146)52(6)76(47)130)49(3)27-55-42-172-72(117-55)34-115-101(148)54(29-57(125)20-24-151-26-25-150-23-19-51(5)124)41-170-45-66-97-83(137)90(144)108(159-66)164-95-64(39-122)155-105(86(140)79(95)133)163-94-63(38-121)158-107(89(143)82(94)136)167-98-67(160-109(91(145)84(98)138)165-96-65(40-123)156-104(87(141)80(96)134)161-92-61(36-119)154-103(85(139)78(92)132)162-93-62(37-120)157-106(166-97)88(142)81(93)135)46-171-44-58(114-14)102(149)116-35-73-118-56(43-173-73)28-50(4)60-31-71-113(13,169-71)22-16-18-48(2)77(131)53(7)100(147)111(10,11)69(127)33-75(129)153-60;1-19(66)3-5-86-7-8-87-6-4-21(67)9-20(51(82)83)15-102-17-28-49-35(73)42(80)58(93-28)98-47-26(13-64)89-55(38(76)31(47)69)97-46-25(12-63)92-57(41(79)34(46)72)101-50-29(18-103-16-22(60-2)52(84)85)94-59(43(81)36(50)74)99-48-27(14-65)90-54(39(77)32(48)70)95-44-23(10-61)88-53(37(75)30(44)68)96-45-24(11-62)91-56(100-49)40(78)33(45)71;1-15-8-7-9-27(6)21(35-27)11-19(16(2)10-18-14-36-22(13-28)29-18)34-23(31)12-20(30)26(4,5)25(33)17(3)24(15)32/h27-28,42-43,47-48,52-54,58-71,76-98,103-109,114,119-123,126-127,130-145H,15-26,29-41,44-46H2,1-14H3,(H,115,148)(H,116,149);20,22-50,53-65,68-81H,3-18H2,1-2H3,(H,82,83)(H,84,85);10,14-15,17,19-21,24,30,32H,7-9,11-13,28H2,1-6H3/b49-27+,50-28+;;16-10+/t47-,48-,52+,53+,54-,58-,59-,60?,61?,62?,63?,64?,65?,66?,67?,68-,69-,70-,71-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85?,86?,87?,88?,89?,90?,91?,92-,93-,94-,95-,96-,97-,98-,103+,104-,105+,106-,107+,108+,109+,112+,113+;20-,22-,23?,24?,25?,26?,27?,28?,29?,30-,31-,32-,33-,34-,35-,36-,37?,38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48-,49-,50-,53+,54-,55+,56-,57+,58+,59+;15-,17+,19-,20-,21-,24-,27+/m110/s1
InChIKeyKIBSINJRJDSGLG-QGKKNZCHSA-N
XLogP-14.97
TPSA1643.01 Ų
H-Bond Donors51
H-Bond Acceptors109
Rotatable Bonds65
Heavy Atoms312
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004613.14
LogP ≤ 5-14.97
H-Bond Donors ≤ 551
H-Bond Acceptors ≤ 10109

Analyze (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide?
The IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide (CID 159140899) is (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide.
What is the SMILES notation for (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide?
The canonical SMILES for (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide is C/C(=C\c1csc(CN)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.CN[C@H](CSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)NCc7nc(/C=C(\C)[C@H]8C[C@H]9O[C@@]9(C)CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O8)cs7)O[C@@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)NCc1nc(/C=C(\C)C2C[C@H]3O[C@@]3(C)CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O2)cs1.CN[C@H](CSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)O)O[C@@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)O.
What is the InChIKey of (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide?
The InChIKey is KIBSINJRJDSGLG-QGKKNZCHSA-N. The full InChI is InChI=1S/C113H177N5O51S4.C59H97NO41S2.C27H42N2O6S/c1-47-17-15-21-112(12)70(168-112)30-59(152-74(128)32-68(126)110(8,9)99(146)52(6)76(47)130)49(3)27-55-42-172-72(117-55)34-115-101(148)54(29-57(125)20-24-151-26-25-150-23-19-51(5)124)41-170-45-66-97-83(137)90(144)108(159-66)164-95-64(39-122)155-105(86(140)79(95)133)163-94-63(38-121)158-107(89(143)82(94)136)167-98-67(160-109(91(145)84(98)138)165-96-65(40-123)156-104(87(141)80(96)134)161-92-61(36-119)154-103(85(139)78(92)132)162-93-62(37-120)157-106(166-97)88(142)81(93)135)46-171-44-58(114-14)102(149)116-35-73-118-56(43-173-73)28-50(4)60-31-71-113(13,169-71)22-16-18-48(2)77(131)53(7)100(147)111(10,11)69(127)33-75(129)153-60;1-19(66)3-5-86-7-8-87-6-4-21(67)9-20(51(82)83)15-102-17-28-49-35(73)42(80)58(93-28)98-47-26(13-64)89-55(38(76)31(47)69)97-46-25(12-63)92-57(41(79)34(46)72)101-50-29(18-103-16-22(60-2)52(84)85)94-59(43(81)36(50)74)99-48-27(14-65)90-54(39(77)32(48)70)95-44-23(10-61)88-53(37(75)30(44)68)96-45-24(11-62)91-56(100-49)40(78)33(45)71;1-15-8-7-9-27(6)21(35-27)11-19(16(2)10-18-14-36-22(13-28)29-18)34-23(31)12-20(30)26(4,5)25(33)17(3)24(15)32/h27-28,42-43,47-48,52-54,58-71,76-98,103-109,114,119-123,126-127,130-145H,15-26,29-41,44-46H2,1-14H3,(H,115,148)(H,116,149);20,22-50,53-65,68-81H,3-18H2,1-2H3,(H,82,83)(H,84,85);10,14-15,17,19-21,24,30,32H,7-9,11-13,28H2,1-6H3/b49-27+,50-28+;;16-10+/t47-,48-,52+,53+,54-,58-,59-,60?,61?,62?,63?,64?,65?,66?,67?,68-,69-,70-,71-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85?,86?,87?,88?,89?,90?,91?,92-,93-,94-,95-,96-,97-,98-,103+,104-,105+,106-,107+,108+,109+,112+,113+;20-,22-,23?,24?,25?,26?,27?,28?,29?,30-,31-,32-,33-,34-,35-,36-,37?,38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48-,49-,50-,53+,54-,55+,56-,57+,58+,59+;15-,17+,19-,20-,21-,24-,27+/m110/s1.
What are the key properties of (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide?
(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide has a molecular weight of 4613.14 g/mol, XLogP of -14.97, 65 rotatable bonds, 51 hydrogen bond donors, and 109 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(2S)-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-2-carboxy-2-(methylamino)ethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;(2S)-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-2-[[(1S,3R,6S,8R,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide is sourced from PubChem (CID 159140899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).