[(1S,3S,7S,10R,11S,12S,16R)-7-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-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(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-10-yl]methylsulfanylmethyl]hexanamide

C98H156N6O45S7 — CID 123534476

About [(1S,3S,7S,10R,11S,12S,16R)-7-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-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(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-10-yl]methylsulfanylmethyl]hexanamide

[(1S,3S,7S,10R,11S,12S,16R)-7-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-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(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-10-yl]methylsulfanylmethyl]hexanamide (PubChem CID 123534476) has the molecular formula C98H156N6O45S7 and a molecular weight of 2362.79 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-methyl-1,3-thiazol-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;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(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-10-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-methyl-1,3-thiazol-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;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(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-10-yl]methylsulfanylmethyl]hexanamide
• PubChem CID: 123534476
• Molecular Formula: C98H156N6O45S7
• Molecular Weight: 2362.79 g/mol
• Exact Mass: 2360.81
• IUPAC Name: [(1S,3S,7S,10R,11S,12S,16R)-7-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-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(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-10-yl]methylsulfanylmethyl]hexanamide
• SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](OC(=O)OCCSSc2ccccn2)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1.CN[C@H](CSCC1O[C@H]2O[C@H]3CC(O)[C@H](OC3CO)O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)NCCS)O[C@H](O[C@@H]6C(CO)O[C@@H](O[C@@H]7C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)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
• InChI: InChI=1S/C63H107N3O38S4.C35H49N3O7S3/c1-24(72)3-7-89-9-10-90-8-4-26(73)13-25(55(87)65-5-11-105)20-107-22-35-53-42(80)48(86)63(98-35)102-52-34(19-71)94-60(45(83)38(52)76)101-51-33(18-70)96-62(47(85)40(51)78)104-54-36(23-108-21-27(64-2)56(88)66-6-12-106)97-58(43(81)41(54)79)91-29-14-28(74)57(92-30(29)15-67)99-49-31(16-68)93-59(44(82)37(49)75)100-50-32(17-69)95-61(103-53)46(84)39(50)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/h25,27-54,57-64,67-71,74-86,105-106H,3-23H2,1-2H3,(H,65,87)(H,66,88);8-9,12,14,17,20-21,23,26-28,31,39H,10-11,13,15-16,18-19H2,1-7H3,(H,38,40)/b;22-17+/t25-,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
• InChIKey: ZOXUNPPYBNNLSV-JYRNQMHJSA-N
• XLogP: -5.01
• TPSA: 756.43 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 55
• Rotatable Bonds: 39
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2362.79
LogP ≤ 5	-5.01
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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-methyl-1,3-thiazol-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;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(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-10-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-methyl-1,3-thiazol-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;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(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-10-yl]methylsulfanylmethyl]hexanamide (CID 123534476) is [(1S,3S,7S,10R,11S,12S,16R)-7-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-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(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-10-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-methyl-1,3-thiazol-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;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(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-10-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-methyl-1,3-thiazol-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;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(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-10-yl]methylsulfanylmethyl]hexanamide is C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](OC(=O)OCCSSc2ccccn2)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1.CN[C@H](CSCC1O[C@H]2O[C@H]3CC(O)[C@H](OC3CO)O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)NCCS)O[C@H](O[C@@H]6C(CO)O[C@@H](O[C@@H]7C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)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.

What is the InChIKey of [(1S,3S,7S,10R,11S,12S,16R)-7-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-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(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-10-yl]methylsulfanylmethyl]hexanamide?

The InChIKey is ZOXUNPPYBNNLSV-JYRNQMHJSA-N. The full InChI is InChI=1S/C63H107N3O38S4.C35H49N3O7S3/c1-24(72)3-7-89-9-10-90-8-4-26(73)13-25(55(87)65-5-11-105)20-107-22-35-53-42(80)48(86)63(98-35)102-52-34(19-71)94-60(45(83)38(52)76)101-51-33(18-70)96-62(47(85)40(51)78)104-54-36(23-108-21-27(64-2)56(88)66-6-12-106)97-58(43(81)41(54)79)91-29-14-28(74)57(92-30(29)15-67)99-49-31(16-68)93-59(44(82)37(49)75)100-50-32(17-69)95-61(103-53)46(84)39(50)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/h25,27-54,57-64,67-71,74-86,105-106H,3-23H2,1-2H3,(H,65,87)(H,66,88);8-9,12,14,17,20-21,23,26-28,31,39H,10-11,13,15-16,18-19H2,1-7H3,(H,38,40)/b;22-17+/t25-,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-methyl-1,3-thiazol-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;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(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-10-yl]methylsulfanylmethyl]hexanamide?

[(1S,3S,7S,10R,11S,12S,16R)-7-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-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(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-10-yl]methylsulfanylmethyl]hexanamide has a molecular weight of 2362.79 g/mol, XLogP of -5.01, 39 rotatable bonds, 25 hydrogen bond donors, and 55 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-methyl-1,3-thiazol-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;(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(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-10-yl]methylsulfanylmethyl]hexanamide is sourced from PubChem (CID 123534476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).