2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;[(4S,7R,8S,9S,10Z,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate

C93H149N3O46S3 — CID 157089730

About 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;[(4S,7R,8S,9S,10Z,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate

2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;[(4S,7R,8S,9S,10Z,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate (PubChem CID 157089730) has the molecular formula C93H149N3O46S3 and a molecular weight of 2141.39 g/mol. Its IUPAC name is 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;[(4S,7R,8S,9S,10Z,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate.

Molecular Properties

• Compound Name: 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;[(4S,7R,8S,9S,10Z,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate
• PubChem CID: 157089730
• Molecular Formula: C93H149N3O46S3
• Molecular Weight: 2141.39 g/mol
• Exact Mass: 2139.86
• IUPAC Name: 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;[(4S,7R,8S,9S,10Z,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate
• SMILES: C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)NC(=O)C[C@H](OC(=O)CCCCCN)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\C1.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)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/C60H98O41S2.C33H51N3O5S/c1-3-21(52(82)83)16-102-18-29-50-36(73)43(80)59(93-29)98-48-27(14-64)89-55(39(76)32(48)69)95-45-24(11-61)88-54(38(75)31(45)68)96-46-26(13-63)92-58(42(79)35(46)72)101-51-30(19-103-17-22(53(84)85)10-23(67)5-7-87-9-8-86-6-4-20(2)66)94-60(44(81)37(51)74)99-49-28(15-65)90-56(40(77)33(49)70)97-47-25(12-62)91-57(100-50)41(78)34(47)71;1-21-12-11-13-22(2)31(39)24(4)32(40)33(6,7)28(41-30(38)14-9-8-10-17-34)19-29(37)36-27(16-15-21)23(3)18-26-20-42-25(5)35-26/h21-22,24-51,54-65,68-81H,3-19H2,1-2H3,(H,82,83)(H,84,85);11,13,15,18,20,22,24,27-28,31,39H,8-10,12,14,16-17,19,34H2,1-7H3,(H,36,37)/b;13-11-,21-15-,23-18+/t21?,22?,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-,51-,54-,55+,56-,57-,58-,59+,60-;22-,24+,27-,28-,31-/m10/s1
• InChIKey: AENGZUVIOVNECD-NZUXLTMCSA-N
• XLogP: -5.89
• TPSA: 772.40 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 49
• Rotatable Bonds: 35
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2141.39
LogP ≤ 5	-5.89
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;[(4S,7R,8S,9S,10Z,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate?

The IUPAC name of 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;[(4S,7R,8S,9S,10Z,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate (CID 157089730) is 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;[(4S,7R,8S,9S,10Z,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate.

What is the SMILES notation for 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;[(4S,7R,8S,9S,10Z,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate?

The canonical SMILES for 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;[(4S,7R,8S,9S,10Z,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate is C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)NC(=O)C[C@H](OC(=O)CCCCCN)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\C1.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)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,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;[(4S,7R,8S,9S,10Z,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate?

The InChIKey is AENGZUVIOVNECD-NZUXLTMCSA-N. The full InChI is InChI=1S/C60H98O41S2.C33H51N3O5S/c1-3-21(52(82)83)16-102-18-29-50-36(73)43(80)59(93-29)98-48-27(14-64)89-55(39(76)32(48)69)95-45-24(11-61)88-54(38(75)31(45)68)96-46-26(13-63)92-58(42(79)35(46)72)101-51-30(19-103-17-22(53(84)85)10-23(67)5-7-87-9-8-86-6-4-20(2)66)94-60(44(81)37(51)74)99-49-28(15-65)90-56(40(77)33(49)70)97-47-25(12-62)91-57(100-50)41(78)34(47)71;1-21-12-11-13-22(2)31(39)24(4)32(40)33(6,7)28(41-30(38)14-9-8-10-17-34)19-29(37)36-27(16-15-21)23(3)18-26-20-42-25(5)35-26/h21-22,24-51,54-65,68-81H,3-19H2,1-2H3,(H,82,83)(H,84,85);11,13,15,18,20,22,24,27-28,31,39H,8-10,12,14,16-17,19,34H2,1-7H3,(H,36,37)/b;13-11-,21-15-,23-18+/t21?,22?,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-,51-,54-,55+,56-,57-,58-,59+,60-;22-,24+,27-,28-,31-/m10/s1.

What are the key properties of 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;[(4S,7R,8S,9S,10Z,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate?

2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;[(4S,7R,8S,9S,10Z,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate has a molecular weight of 2141.39 g/mol, XLogP of -5.89, 35 rotatable bonds, 24 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid;[(4S,7R,8S,9S,10Z,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-10,13-dien-4-yl] 6-aminohexanoate is sourced from PubChem (CID 157089730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).