[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methylidene-1,3-thiazol-1-ium-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;methane;methanol;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]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]hexanamide

C100H163N6O47S7+ — CID 160927395

IUPAC[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methylidene-1,3-thiazol-1-ium-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;methane;methanol;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]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]hexanamide
SMILESC.C=C1N=C(/C=C(\C)[C@@H]2C[C@@H]3O[C@]3(C)CCC[C@H](C)[C@H](OC(=O)OCCSSc3ccccn3)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)N2)C=[S+]1.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)NCCS)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)NCCS.CO
InChIInChI=1S/C63H107N3O39S4.C35H47N3O7S3.CH4O.CH4/c1-23(72)3-7-90-9-10-91-8-4-25(73)13-24(55(88)65-5-11-106)19-108-21-32-53-39(79)46(86)62(97-32)102-51-30(17-70)93-59(42(82)35(51)75)101-50-29(16-69)96-61(45(85)38(50)78)105-54-33(22-109-20-26(64-2)56(89)66-6-12-107)98-63(47(87)40(54)80)103-52-31(18-71)94-58(43(83)36(52)76)99-48-27(14-67)92-57(41(81)34(48)74)100-49-28(15-68)95-60(104-53)44(84)37(49)77;1-21-11-10-13-35(7)28(45-35)18-26(22(2)17-25-20-46-24(4)37-25)38-29(40)19-27(39)34(5,6)32(41)23(3)31(21)44-33(42)43-15-16-47-48-30-12-8-9-14-36-30;1-2;/h24,26-54,57-64,67-71,74-87,106-107H,3-22H2,1-2H3,(H,65,88)(H,66,89);8-9,12,14,17,20-21,23,26-28,31,39H,4,10-11,13,15-16,18-19H2,1-3,5-7H3;2H,1H3;1H4/p+1/b;22-17+;;/t24-,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-,54-,57-,58-,59+,60-,61+,62-,63+;21-,23?,26-,27-,28-,31-,35+;;/m10../s1
InChIKeySSUYPIMBNCZWEX-LTSZUOMFSA-O
MW2425.87 g/mol
LogP-6.91
Rot. Bonds39

About [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methylidene-1,3-thiazol-1-ium-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;methane;methanol;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]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]hexanamide

[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methylidene-1,3-thiazol-1-ium-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;methane;methanol;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]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]hexanamide (PubChem CID 160927395) has the molecular formula C100H163N6O47S7+ and a molecular weight of 2425.87 g/mol. Its IUPAC name is [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methylidene-1,3-thiazol-1-ium-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;methane;methanol;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]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]hexanamide.

Molecular Properties

Compound Name[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methylidene-1,3-thiazol-1-ium-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;methane;methanol;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]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]hexanamide
PubChem CID160927395
Molecular FormulaC100H163N6O47S7+
Molecular Weight2425.87 g/mol
Exact Mass2423.86
IUPAC Name[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methylidene-1,3-thiazol-1-ium-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;methane;methanol;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]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]hexanamide
SMILESC.C=C1N=C(/C=C(\C)[C@@H]2C[C@@H]3O[C@]3(C)CCC[C@H](C)[C@H](OC(=O)OCCSSc3ccccn3)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)N2)C=[S+]1.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)NCCS)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)NCCS.CO
InChIInChI=1S/C63H107N3O39S4.C35H47N3O7S3.CH4O.CH4/c1-23(72)3-7-90-9-10-91-8-4-25(73)13-24(55(88)65-5-11-106)19-108-21-32-53-39(79)46(86)62(97-32)102-51-30(17-70)93-59(42(82)35(51)75)101-50-29(16-69)96-61(45(85)38(50)78)105-54-33(22-109-20-26(64-2)56(89)66-6-12-107)98-63(47(87)40(54)80)103-52-31(18-71)94-58(43(83)36(52)76)99-48-27(14-67)92-57(41(81)34(48)74)100-49-28(15-68)95-60(104-53)44(84)37(49)77;1-21-11-10-13-35(7)28(45-35)18-26(22(2)17-25-20-46-24(4)37-25)38-29(40)19-27(39)34(5,6)32(41)23(3)31(21)44-33(42)43-15-16-47-48-30-12-8-9-14-36-30;1-2;/h24,26-54,57-64,67-71,74-87,106-107H,3-22H2,1-2H3,(H,65,88)(H,66,89);8-9,12,14,17,20-21,23,26-28,31,39H,4,10-11,13,15-16,18-19H2,1-3,5-7H3;2H,1H3;1H4/p+1/b;22-17+;;/t24-,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-,54-,57-,58-,59+,60-,61+,62-,63+;21-,23?,26-,27-,28-,31-,35+;;/m10../s1
InChIKeySSUYPIMBNCZWEX-LTSZUOMFSA-O
XLogP-6.91
TPSA796.36 Ų
H-Bond Donors27
H-Bond Acceptors56
Rotatable Bonds39
Heavy Atoms160
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002425.87
LogP ≤ 5-6.91
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methylidene-1,3-thiazol-1-ium-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;methane;methanol;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]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]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methylidene-1,3-thiazol-1-ium-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;methane;methanol;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]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]hexanamide?
The IUPAC name of [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methylidene-1,3-thiazol-1-ium-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;methane;methanol;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]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]hexanamide (CID 160927395) is [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methylidene-1,3-thiazol-1-ium-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;methane;methanol;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]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]hexanamide.
What is the SMILES notation for [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methylidene-1,3-thiazol-1-ium-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;methane;methanol;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]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]hexanamide?
The canonical SMILES for [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methylidene-1,3-thiazol-1-ium-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;methane;methanol;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]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]hexanamide is C.C=C1N=C(/C=C(\C)[C@@H]2C[C@@H]3O[C@]3(C)CCC[C@H](C)[C@H](OC(=O)OCCSSc3ccccn3)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)N2)C=[S+]1.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)NCCS)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)NCCS.CO.
What is the InChIKey of [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methylidene-1,3-thiazol-1-ium-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;methane;methanol;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]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]hexanamide?
The InChIKey is SSUYPIMBNCZWEX-LTSZUOMFSA-O. The full InChI is InChI=1S/C63H107N3O39S4.C35H47N3O7S3.CH4O.CH4/c1-23(72)3-7-90-9-10-91-8-4-25(73)13-24(55(88)65-5-11-106)19-108-21-32-53-39(79)46(86)62(97-32)102-51-30(17-70)93-59(42(82)35(51)75)101-50-29(16-69)96-61(45(85)38(50)78)105-54-33(22-109-20-26(64-2)56(89)66-6-12-107)98-63(47(87)40(54)80)103-52-31(18-71)94-58(43(83)36(52)76)99-48-27(14-67)92-57(41(81)34(48)74)100-49-28(15-68)95-60(104-53)44(84)37(49)77;1-21-11-10-13-35(7)28(45-35)18-26(22(2)17-25-20-46-24(4)37-25)38-29(40)19-27(39)34(5,6)32(41)23(3)31(21)44-33(42)43-15-16-47-48-30-12-8-9-14-36-30;1-2;/h24,26-54,57-64,67-71,74-87,106-107H,3-22H2,1-2H3,(H,65,88)(H,66,89);8-9,12,14,17,20-21,23,26-28,31,39H,4,10-11,13,15-16,18-19H2,1-3,5-7H3;2H,1H3;1H4/p+1/b;22-17+;;/t24-,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-,54-,57-,58-,59+,60-,61+,62-,63+;21-,23?,26-,27-,28-,31-,35+;;/m10../s1.
What are the key properties of [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methylidene-1,3-thiazol-1-ium-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;methane;methanol;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]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]hexanamide?
[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methylidene-1,3-thiazol-1-ium-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;methane;methanol;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]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]hexanamide has a molecular weight of 2425.87 g/mol, XLogP of -6.91, 39 rotatable bonds, 27 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methylidene-1,3-thiazol-1-ium-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;methane;methanol;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]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]hexanamide is sourced from PubChem (CID 160927395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).