2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23R,26S,28S,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;[(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;methane

C97H154N2O48S3 — CID 162149585

About 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23R,26S,28S,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;[(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;methane

2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23R,26S,28S,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;[(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;methane (PubChem CID 162149585) has the molecular formula C97H154N2O48S3 and a molecular weight of 2212.47 g/mol. Its IUPAC name is 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23R,26S,28S,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;[(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;methane.

Molecular Properties

• Compound Name: 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23R,26S,28S,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;[(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;methane
• PubChem CID: 162149585
• Molecular Formula: C97H154N2O48S3
• Molecular Weight: 2212.47 g/mol
• Exact Mass: 2210.88
• IUPAC Name: 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23R,26S,28S,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;[(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;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)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(=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.C36H52N2O7S.CH4/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;1-7-12-25-33(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;/h21-22,24-51,54-65,68-81H,3-19H2,1-2H3,(H,82,83)(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/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-,25-,27-,29-,30-,33-,36+;/m10./s1
• InChIKey: ZLABBWFVBHVPMX-KXMOQFRSSA-N
• XLogP: -4.41
• TPSA: 782.13 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 51
• Rotatable Bonds: 36
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2212.47
LogP ≤ 5	-4.41
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23R,26S,28S,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;[(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;methane?

The IUPAC name of 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23R,26S,28S,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;[(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;methane (CID 162149585) is 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23R,26S,28S,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;[(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;methane.

What is the SMILES notation for 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23R,26S,28S,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;[(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;methane?

The canonical SMILES for 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23R,26S,28S,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;[(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;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)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(=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,23R,26S,28S,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;[(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;methane?

The InChIKey is ZLABBWFVBHVPMX-KXMOQFRSSA-N. The full InChI is InChI=1S/C60H98O41S2.C36H52N2O7S.CH4/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;1-7-12-25-33(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;/h21-22,24-51,54-65,68-81H,3-19H2,1-2H3,(H,82,83)(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/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-,25-,27-,29-,30-,33-,36+;/m10./s1.

What are the key properties of 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23R,26S,28S,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;[(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;methane?

2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23R,26S,28S,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;[(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;methane has a molecular weight of 2212.47 g/mol, XLogP of -4.41, 36 rotatable bonds, 23 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,3R,6S,8S,11S,13R,16S,18R,21S,23R,26S,28S,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;[(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;methane is sourced from PubChem (CID 162149585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).