[(1R,3R,7R,10S,11R,12R,16S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl] 6-[2-[[(1R,3R,6R,8S,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[2-[[6-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-6-oxohexyl]carbamoyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-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]butanoylamino]hexanoate

C126H200N6O51S4 — CID 58320316

IUPAC[(1R,3R,7R,10S,11R,12R,16S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl] 6-[2-[[(1R,3R,6R,8S,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[2-[[6-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-6-oxohexyl]carbamoyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-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]butanoylamino]hexanoate
SMILESCCC(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(=O)NCCCCCC(=O)O[C@H]7CC(=O)N[C@H](/C(C)=C/c8csc(C)n8)C[C@@H]8O[C@]8(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C7(C)C)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)NCCCCCC(=O)O[C@@H]1CC(=O)N[C@@H](/C(C)=C/c2csc(C)n2)C[C@H]2O[C@@]2(C)CCCC(C)[C@@H](O)[C@H](C)C(=O)C1(C)C
InChIInChI=1S/C126H200N6O51S4/c1-17-67(114(162)127-34-22-18-20-28-87(142)173-81-45-85(140)131-72(60(4)40-69-54-186-65(9)129-69)43-83-125(15,182-83)32-24-26-58(2)89(144)63(7)112(160)123(81,11)12)52-184-56-79-110-96(151)103(158)121(171-79)178-108-77(50-136)167-117(99(154)92(108)147)175-105-74(47-133)166-116(98(153)91(105)146)176-106-76(49-135)170-120(102(157)95(106)150)181-111-80(172-122(104(159)97(111)152)179-109-78(51-137)168-118(100(155)93(109)148)177-107-75(48-134)169-119(180-110)101(156)94(107)149)57-185-53-68(42-71(139)31-37-165-39-38-164-36-30-62(6)138)115(163)128-35-23-19-21-29-88(143)174-82-46-86(141)132-73(61(5)41-70-55-187-66(10)130-70)44-84-126(16,183-84)33-25-27-59(3)90(145)64(8)113(161)124(82,13)14/h40-41,54-55,58-59,63-64,67-68,72-84,89-111,116-122,133-137,144-159H,17-39,42-53,56-57H2,1-16H3,(H,127,162)(H,128,163)(H,131,140)(H,132,141)/b60-40+,61-41+/t58?,59-,63-,64+,67?,68?,72+,73-,74?,75?,76?,77?,78?,79?,80?,81+,82-,83+,84-,89+,90-,91+,92+,93+,94+,95+,96+,97+,98?,99?,100?,101?,102?,103?,104?,105-,106-,107-,108-,109-,110-,111-,116-,117-,118-,119-,120-,121-,122-,125-,126+/m0/s1
InChIKeyCZHNOLSRHWVVSB-MCTCIABPSA-N
MW2743.24 g/mol
LogP-1.16
Rot. Bonds45

About [(1R,3R,7R,10S,11R,12R,16S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl] 6-[2-[[(1R,3R,6R,8S,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[2-[[6-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-6-oxohexyl]carbamoyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-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]butanoylamino]hexanoate

[(1R,3R,7R,10S,11R,12R,16S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl] 6-[2-[[(1R,3R,6R,8S,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[2-[[6-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-6-oxohexyl]carbamoyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-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]butanoylamino]hexanoate (PubChem CID 58320316) has the molecular formula C126H200N6O51S4 and a molecular weight of 2743.24 g/mol. Its IUPAC name is [(1R,3R,7R,10S,11R,12R,16S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl] 6-[2-[[(1R,3R,6R,8S,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[2-[[6-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-6-oxohexyl]carbamoyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-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]butanoylamino]hexanoate.

Molecular Properties

Compound Name[(1R,3R,7R,10S,11R,12R,16S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl] 6-[2-[[(1R,3R,6R,8S,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[2-[[6-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-6-oxohexyl]carbamoyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-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]butanoylamino]hexanoate
PubChem CID58320316
Molecular FormulaC126H200N6O51S4
Molecular Weight2743.24 g/mol
Exact Mass2741.21
IUPAC Name[(1R,3R,7R,10S,11R,12R,16S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl] 6-[2-[[(1R,3R,6R,8S,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[2-[[6-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-6-oxohexyl]carbamoyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-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]butanoylamino]hexanoate
SMILESCCC(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(=O)NCCCCCC(=O)O[C@H]7CC(=O)N[C@H](/C(C)=C/c8csc(C)n8)C[C@@H]8O[C@]8(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C7(C)C)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)NCCCCCC(=O)O[C@@H]1CC(=O)N[C@@H](/C(C)=C/c2csc(C)n2)C[C@H]2O[C@@]2(C)CCCC(C)[C@@H](O)[C@H](C)C(=O)C1(C)C
InChIInChI=1S/C126H200N6O51S4/c1-17-67(114(162)127-34-22-18-20-28-87(142)173-81-45-85(140)131-72(60(4)40-69-54-186-65(9)129-69)43-83-125(15,182-83)32-24-26-58(2)89(144)63(7)112(160)123(81,11)12)52-184-56-79-110-96(151)103(158)121(171-79)178-108-77(50-136)167-117(99(154)92(108)147)175-105-74(47-133)166-116(98(153)91(105)146)176-106-76(49-135)170-120(102(157)95(106)150)181-111-80(172-122(104(159)97(111)152)179-109-78(51-137)168-118(100(155)93(109)148)177-107-75(48-134)169-119(180-110)101(156)94(107)149)57-185-53-68(42-71(139)31-37-165-39-38-164-36-30-62(6)138)115(163)128-35-23-19-21-29-88(143)174-82-46-86(141)132-73(61(5)41-70-55-187-66(10)130-70)44-84-126(16,183-84)33-25-27-59(3)90(145)64(8)113(161)124(82,13)14/h40-41,54-55,58-59,63-64,67-68,72-84,89-111,116-122,133-137,144-159H,17-39,42-53,56-57H2,1-16H3,(H,127,162)(H,128,163)(H,131,140)(H,132,141)/b60-40+,61-41+/t58?,59-,63-,64+,67?,68?,72+,73-,74?,75?,76?,77?,78?,79?,80?,81+,82-,83+,84-,89+,90-,91+,92+,93+,94+,95+,96+,97+,98?,99?,100?,101?,102?,103?,104?,105-,106-,107-,108-,109-,110-,111-,116-,117-,118-,119-,120-,121-,122-,125-,126+/m0/s1
InChIKeyCZHNOLSRHWVVSB-MCTCIABPSA-N
XLogP-1.16
TPSA860.63 Ų
H-Bond Donors25
H-Bond Acceptors57
Rotatable Bonds45
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002743.24
LogP ≤ 5-1.16
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1057

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,3R,7R,10S,11R,12R,16S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl] 6-[2-[[(1R,3R,6R,8S,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[2-[[6-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-6-oxohexyl]carbamoyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-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]butanoylamino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,7R,10S,11R,12R,16S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl] 6-[2-[[(1R,3R,6R,8S,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[2-[[6-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-6-oxohexyl]carbamoyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-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]butanoylamino]hexanoate?
The IUPAC name of [(1R,3R,7R,10S,11R,12R,16S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl] 6-[2-[[(1R,3R,6R,8S,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[2-[[6-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-6-oxohexyl]carbamoyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-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]butanoylamino]hexanoate (CID 58320316) is [(1R,3R,7R,10S,11R,12R,16S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl] 6-[2-[[(1R,3R,6R,8S,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[2-[[6-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-6-oxohexyl]carbamoyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-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]butanoylamino]hexanoate.
What is the SMILES notation for [(1R,3R,7R,10S,11R,12R,16S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl] 6-[2-[[(1R,3R,6R,8S,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[2-[[6-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-6-oxohexyl]carbamoyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-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]butanoylamino]hexanoate?
The canonical SMILES for [(1R,3R,7R,10S,11R,12R,16S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl] 6-[2-[[(1R,3R,6R,8S,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[2-[[6-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-6-oxohexyl]carbamoyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-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]butanoylamino]hexanoate is 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(=O)NCCCCCC(=O)O[C@H]7CC(=O)N[C@H](/C(C)=C/c8csc(C)n8)C[C@@H]8O[C@]8(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C7(C)C)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)NCCCCCC(=O)O[C@@H]1CC(=O)N[C@@H](/C(C)=C/c2csc(C)n2)C[C@H]2O[C@@]2(C)CCCC(C)[C@@H](O)[C@H](C)C(=O)C1(C)C.
What is the InChIKey of [(1R,3R,7R,10S,11R,12R,16S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl] 6-[2-[[(1R,3R,6R,8S,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[2-[[6-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-6-oxohexyl]carbamoyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-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]butanoylamino]hexanoate?
The InChIKey is CZHNOLSRHWVVSB-MCTCIABPSA-N. The full InChI is InChI=1S/C126H200N6O51S4/c1-17-67(114(162)127-34-22-18-20-28-87(142)173-81-45-85(140)131-72(60(4)40-69-54-186-65(9)129-69)43-83-125(15,182-83)32-24-26-58(2)89(144)63(7)112(160)123(81,11)12)52-184-56-79-110-96(151)103(158)121(171-79)178-108-77(50-136)167-117(99(154)92(108)147)175-105-74(47-133)166-116(98(153)91(105)146)176-106-76(49-135)170-120(102(157)95(106)150)181-111-80(172-122(104(159)97(111)152)179-109-78(51-137)168-118(100(155)93(109)148)177-107-75(48-134)169-119(180-110)101(156)94(107)149)57-185-53-68(42-71(139)31-37-165-39-38-164-36-30-62(6)138)115(163)128-35-23-19-21-29-88(143)174-82-46-86(141)132-73(61(5)41-70-55-187-66(10)130-70)44-84-126(16,183-84)33-25-27-59(3)90(145)64(8)113(161)124(82,13)14/h40-41,54-55,58-59,63-64,67-68,72-84,89-111,116-122,133-137,144-159H,17-39,42-53,56-57H2,1-16H3,(H,127,162)(H,128,163)(H,131,140)(H,132,141)/b60-40+,61-41+/t58?,59-,63-,64+,67?,68?,72+,73-,74?,75?,76?,77?,78?,79?,80?,81+,82-,83+,84-,89+,90-,91+,92+,93+,94+,95+,96+,97+,98?,99?,100?,101?,102?,103?,104?,105-,106-,107-,108-,109-,110-,111-,116-,117-,118-,119-,120-,121-,122-,125-,126+/m0/s1.
What are the key properties of [(1R,3R,7R,10S,11R,12R,16S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl] 6-[2-[[(1R,3R,6R,8S,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[2-[[6-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-6-oxohexyl]carbamoyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-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]butanoylamino]hexanoate?
[(1R,3R,7R,10S,11R,12R,16S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl] 6-[2-[[(1R,3R,6R,8S,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[2-[[6-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-6-oxohexyl]carbamoyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-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]butanoylamino]hexanoate has a molecular weight of 2743.24 g/mol, XLogP of -1.16, 45 rotatable bonds, 25 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,7R,10S,11R,12R,16S)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl] 6-[2-[[(1R,3R,6R,8S,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[2-[[6-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl]oxy]-6-oxohexyl]carbamoyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexyl]sulfanylmethyl]-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]butanoylamino]hexanoate is sourced from PubChem (CID 58320316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).