2-[[(1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-[[2-acetyl-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]butanoic acid;[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate;[(1R,3R,7R,10S,11R,12R,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-[[4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[2-[[7-[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]-6-oxoheptyl]carbamoyl]butylsulfanylmethyl]-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-10-yl]methylsulfanylmethyl]hexanoyl]amino]hexanoate;methane

C231H356N6O99S7 — CID 158235975

About 2-[[(1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-[[2-acetyl-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]butanoic acid;[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate;[(1R,3R,7R,10S,11R,12R,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-[[4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[2-[[7-[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]-6-oxoheptyl]carbamoyl]butylsulfanylmethyl]-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-10-yl]methylsulfanylmethyl]hexanoyl]amino]hexanoate;methane

2-[[(1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-[[2-acetyl-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]butanoic acid;[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate;[(1R,3R,7R,10S,11R,12R,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-[[4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[2-[[7-[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]-6-oxoheptyl]carbamoyl]butylsulfanylmethyl]-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-10-yl]methylsulfanylmethyl]hexanoyl]amino]hexanoate;methane (PubChem CID 158235975) has the molecular formula C231H356N6O99S7 and a molecular weight of 5025.80 g/mol. Its IUPAC name is 2-[[(1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-[[2-acetyl-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]butanoic acid;[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate;[(1R,3R,7R,10S,11R,12R,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-[[4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[2-[[7-[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]-6-oxoheptyl]carbamoyl]butylsulfanylmethyl]-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-10-yl]methylsulfanylmethyl]hexanoyl]amino]hexanoate;methane.

Molecular Properties

• Compound Name: 2-[[(1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-[[2-acetyl-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]butanoic acid;[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate;[(1R,3R,7R,10S,11R,12R,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-[[4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[2-[[7-[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]-6-oxoheptyl]carbamoyl]butylsulfanylmethyl]-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-10-yl]methylsulfanylmethyl]hexanoyl]amino]hexanoate;methane
• PubChem CID: 158235975
• Molecular Formula: C231H356N6O99S7
• Molecular Weight: 5025.80 g/mol
• Exact Mass: 5022.11
• IUPAC Name: 2-[[(1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-[[2-acetyl-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]butanoic acid;[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate;[(1R,3R,7R,10S,11R,12R,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-[[4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[2-[[7-[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]-6-oxoheptyl]carbamoyl]butylsulfanylmethyl]-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-10-yl]methylsulfanylmethyl]hexanoyl]amino]hexanoate;methane
• SMILES: C.C=CC[C@@H]1C(=O)C(C)(C)[C@H](O)CC(=O)O[C@@H](c2ccc3sc(C)nc3c2)C[C@H]2O[C@@]2(C)CCC[C@@H](C)[C@H]1OC(=O)CCCCCNC(=O)C(CSCC1O[C@@H]2O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](O[C@@H]5C(CSCC(CC)C(=O)NCCCCCC(=O)C[C@H]6[C@@H](C)CCC[C@@]7(C)O[C@H]7C[C@@H](c7ccc8sc(C)nc8c7)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H]6CC=C)O[C@@H](O[C@@H]6C(CO)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)CC(=O)CCOCCOCCC(C)=O.C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1OC(=O)CCCCCN.CCC(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(CSCC(CC(=O)CCOCCOCCC(C)=O)C(C)=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
• InChI: InChI=1S/C133H200N4O52S4.C61H100O40S2.C36H52N2O7S.CH4/c1-15-26-74-76(63(4)28-24-38-132(13)92(188-132)50-79(69-32-34-88-77(47-69)136-66(7)192-88)171-95(149)52-90(146)130(9,10)119(74)165)49-72(144)30-20-18-22-40-134-121(167)68(17-3)59-190-61-86-117-102(156)109(163)128(178-86)184-115-84(57-141)174-124(105(159)98(115)152)181-112-81(54-138)173-123(104(158)97(112)151)182-113-83(56-140)177-127(108(162)101(113)155)187-118-87(179-129(110(164)103(118)157)185-116-85(58-142)175-125(106(160)99(116)153)183-114-82(55-139)176-126(186-117)107(161)100(114)154)62-191-60-71(46-73(145)37-43-170-45-44-169-42-36-65(6)143)122(168)135-41-23-19-21-31-94(148)180-111-64(5)29-25-39-133(14)93(189-133)51-80(70-33-35-89-78(48-70)137-67(8)193-89)172-96(150)53-91(147)131(11,12)120(166)75(111)27-16-2;1-4-23(54(84)85)17-102-19-31-52-38(75)45(82)60(93-31)98-50-29(15-65)89-56(41(78)34(50)71)95-47-26(12-62)88-55(40(77)33(47)70)96-48-28(14-64)92-59(44(81)37(48)74)101-53-32(20-103-18-24(22(3)68)11-25(69)6-8-87-10-9-86-7-5-21(2)67)94-61(46(83)39(53)76)99-51-30(16-66)90-57(42(79)35(51)72)97-49-27(13-63)91-58(100-52)43(80)36(49)73;1-7-12-25-33(44-31(40)14-9-8-10-18-37)22(2)13-11-17-36(6)30(45-36)20-27(24-15-16-28-26(19-24)38-23(3)46-28)43-32(41)21-29(39)35(4,5)34(25)42;/h15-16,32-35,47-48,63-64,68,71,74-76,79-87,90-93,97-118,123-129,138-142,146-147,151-164H,1-2,17-31,36-46,49-62H2,3-14H3,(H,134,167)(H,135,168);23-24,26-53,55-66,70-83H,4-20H2,1-3H3,(H,84,85);7,15-16,19,22,25,27,29-30,33,39H,1,8-14,17-18,20-21,37H2,2-6H3;1H4/t63-,64+,68?,71?,74+,75-,76-,79-,80+,81?,82?,83?,84?,85?,86?,87?,90-,91+,92-,93+,97+,98+,99+,100+,101+,102+,103+,104?,105?,106?,107?,108?,109?,110?,111+,112+,113+,114+,115+,116+,117+,118+,123+,124+,125-,126-,127+,128-,129+,132+,133-;23?,24?,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-,51-,52-,53-,55-,56-,57+,58+,59-,60+,61-;22-,25+,27-,29-,30-,33-,36+;/m010./s1
• InChIKey: GEYSSTNFLWWXMC-LCJUBHKFSA-N
• XLogP: -1.60
• TPSA: 1607.70 Ų
• H-Bond Donors: 45
• H-Bond Acceptors: 109
• Rotatable Bonds: 84
• Heavy Atoms: 343
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5025.80
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	45
H-Bond Acceptors ≤ 10	109

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-[[2-acetyl-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]butanoic acid;[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate;[(1R,3R,7R,10S,11R,12R,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-[[4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[2-[[7-[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]-6-oxoheptyl]carbamoyl]butylsulfanylmethyl]-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-10-yl]methylsulfanylmethyl]hexanoyl]amino]hexanoate;methane?

The IUPAC name of 2-[[(1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-[[2-acetyl-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]butanoic acid;[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate;[(1R,3R,7R,10S,11R,12R,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-[[4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[2-[[7-[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]-6-oxoheptyl]carbamoyl]butylsulfanylmethyl]-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-10-yl]methylsulfanylmethyl]hexanoyl]amino]hexanoate;methane (CID 158235975) is 2-[[(1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-[[2-acetyl-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]butanoic acid;[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate;[(1R,3R,7R,10S,11R,12R,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-[[4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[2-[[7-[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]-6-oxoheptyl]carbamoyl]butylsulfanylmethyl]-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-10-yl]methylsulfanylmethyl]hexanoyl]amino]hexanoate;methane.

What is the SMILES notation for 2-[[(1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-[[2-acetyl-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]butanoic acid;[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate;[(1R,3R,7R,10S,11R,12R,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-[[4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[2-[[7-[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]-6-oxoheptyl]carbamoyl]butylsulfanylmethyl]-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-10-yl]methylsulfanylmethyl]hexanoyl]amino]hexanoate;methane?

The canonical SMILES for 2-[[(1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-[[2-acetyl-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]butanoic acid;[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate;[(1R,3R,7R,10S,11R,12R,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-[[4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[2-[[7-[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]-6-oxoheptyl]carbamoyl]butylsulfanylmethyl]-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-10-yl]methylsulfanylmethyl]hexanoyl]amino]hexanoate;methane is C.C=CC[C@@H]1C(=O)C(C)(C)[C@H](O)CC(=O)O[C@@H](c2ccc3sc(C)nc3c2)C[C@H]2O[C@@]2(C)CCC[C@@H](C)[C@H]1OC(=O)CCCCCNC(=O)C(CSCC1O[C@@H]2O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](O[C@@H]5C(CSCC(CC)C(=O)NCCCCCC(=O)C[C@H]6[C@@H](C)CCC[C@@]7(C)O[C@H]7C[C@@H](c7ccc8sc(C)nc8c7)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H]6CC=C)O[C@@H](O[C@@H]6C(CO)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)CC(=O)CCOCCOCCC(C)=O.C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1OC(=O)CCCCCN.CCC(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(CSCC(CC(=O)CCOCCOCCC(C)=O)C(C)=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 2-[[(1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-[[2-acetyl-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]butanoic acid;[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate;[(1R,3R,7R,10S,11R,12R,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-[[4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[2-[[7-[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]-6-oxoheptyl]carbamoyl]butylsulfanylmethyl]-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-10-yl]methylsulfanylmethyl]hexanoyl]amino]hexanoate;methane?

The InChIKey is GEYSSTNFLWWXMC-LCJUBHKFSA-N. The full InChI is InChI=1S/C133H200N4O52S4.C61H100O40S2.C36H52N2O7S.CH4/c1-15-26-74-76(63(4)28-24-38-132(13)92(188-132)50-79(69-32-34-88-77(47-69)136-66(7)192-88)171-95(149)52-90(146)130(9,10)119(74)165)49-72(144)30-20-18-22-40-134-121(167)68(17-3)59-190-61-86-117-102(156)109(163)128(178-86)184-115-84(57-141)174-124(105(159)98(115)152)181-112-81(54-138)173-123(104(158)97(112)151)182-113-83(56-140)177-127(108(162)101(113)155)187-118-87(179-129(110(164)103(118)157)185-116-85(58-142)175-125(106(160)99(116)153)183-114-82(55-139)176-126(186-117)107(161)100(114)154)62-191-60-71(46-73(145)37-43-170-45-44-169-42-36-65(6)143)122(168)135-41-23-19-21-31-94(148)180-111-64(5)29-25-39-133(14)93(189-133)51-80(70-33-35-89-78(48-70)137-67(8)193-89)172-96(150)53-91(147)131(11,12)120(166)75(111)27-16-2;1-4-23(54(84)85)17-102-19-31-52-38(75)45(82)60(93-31)98-50-29(15-65)89-56(41(78)34(50)71)95-47-26(12-62)88-55(40(77)33(47)70)96-48-28(14-64)92-59(44(81)37(48)74)101-53-32(20-103-18-24(22(3)68)11-25(69)6-8-87-10-9-86-7-5-21(2)67)94-61(46(83)39(53)76)99-51-30(16-66)90-57(42(79)35(51)72)97-49-27(13-63)91-58(100-52)43(80)36(49)73;1-7-12-25-33(44-31(40)14-9-8-10-18-37)22(2)13-11-17-36(6)30(45-36)20-27(24-15-16-28-26(19-24)38-23(3)46-28)43-32(41)21-29(39)35(4,5)34(25)42;/h15-16,32-35,47-48,63-64,68,71,74-76,79-87,90-93,97-118,123-129,138-142,146-147,151-164H,1-2,17-31,36-46,49-62H2,3-14H3,(H,134,167)(H,135,168);23-24,26-53,55-66,70-83H,4-20H2,1-3H3,(H,84,85);7,15-16,19,22,25,27,29-30,33,39H,1,8-14,17-18,20-21,37H2,2-6H3;1H4/t63-,64+,68?,71?,74+,75-,76-,79-,80+,81?,82?,83?,84?,85?,86?,87?,90-,91+,92-,93+,97+,98+,99+,100+,101+,102+,103+,104?,105?,106?,107?,108?,109?,110?,111+,112+,113+,114+,115+,116+,117+,118+,123+,124+,125-,126-,127+,128-,129+,132+,133-;23?,24?,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-,51-,52-,53-,55-,56-,57+,58+,59-,60+,61-;22-,25+,27-,29-,30-,33-,36+;/m010./s1.

What are the key properties of 2-[[(1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-[[2-acetyl-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]butanoic acid;[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate;[(1R,3R,7R,10S,11R,12R,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-[[4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[2-[[7-[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]-6-oxoheptyl]carbamoyl]butylsulfanylmethyl]-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-10-yl]methylsulfanylmethyl]hexanoyl]amino]hexanoate;methane?

2-[[(1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-[[2-acetyl-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]butanoic acid;[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate;[(1R,3R,7R,10S,11R,12R,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-[[4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[2-[[7-[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]-6-oxoheptyl]carbamoyl]butylsulfanylmethyl]-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-10-yl]methylsulfanylmethyl]hexanoyl]amino]hexanoate;methane has a molecular weight of 5025.80 g/mol, XLogP of -1.60, 84 rotatable bonds, 45 hydrogen bond donors, and 109 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,3R,6S,8S,11S,13S,16S,18S,21S,23R,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-20-[[2-acetyl-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]butanoic acid;[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate;[(1R,3R,7R,10S,11R,12R,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 6-[[4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[2-[[7-[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]-6-oxoheptyl]carbamoyl]butylsulfanylmethyl]-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-10-yl]methylsulfanylmethyl]hexanoyl]amino]hexanoate;methane is sourced from PubChem (CID 158235975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).