[(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] 4-[2-[[(2S)-2-(methylamino)-3-[[(1S,3S,6R,8R,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,38R,40R,42R,44R,46R,48R)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[(2S)-2-[2-[2-[[(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]oxycarbonylamino]ethyldisulfanyl]ethylcarbamoyl]-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]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate

C124H198N8O50S8 — CID 58320305

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] 4-[2-[[(2S)-2-(methylamino)-3-[[(1S,3S,6R,8R,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,38R,40R,42R,44R,46R,48R)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[(2S)-2-[2-[2-[[(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]oxycarbonylamino]ethyldisulfanyl]ethylcarbamoyl]-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]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate

[(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] 4-[2-[[(2S)-2-(methylamino)-3-[[(1S,3S,6R,8R,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,38R,40R,42R,44R,46R,48R)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[(2S)-2-[2-[2-[[(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]oxycarbonylamino]ethyldisulfanyl]ethylcarbamoyl]-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]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate (PubChem CID 58320305) has the molecular formula C124H198N8O50S8 and a molecular weight of 2857.49 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] 4-[2-[[(2S)-2-(methylamino)-3-[[(1S,3S,6R,8R,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,38R,40R,42R,44R,46R,48R)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[(2S)-2-[2-[2-[[(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]oxycarbonylamino]ethyldisulfanyl]ethylcarbamoyl]-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]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate.

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] 4-[2-[[(2S)-2-(methylamino)-3-[[(1S,3S,6R,8R,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,38R,40R,42R,44R,46R,48R)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[(2S)-2-[2-[2-[[(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]oxycarbonylamino]ethyldisulfanyl]ethylcarbamoyl]-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]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate
• PubChem CID: 58320305
• Molecular Formula: C124H198N8O50S8
• Molecular Weight: 2857.49 g/mol
• Exact Mass: 2855.10
• 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] 4-[2-[[(2S)-2-(methylamino)-3-[[(1S,3S,6R,8R,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,38R,40R,42R,44R,46R,48R)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[(2S)-2-[2-[2-[[(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]oxycarbonylamino]ethyldisulfanyl]ethylcarbamoyl]-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]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate
• SMILES: 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)NCCSSCCNC(=O)O[C@H]6[C@@H](C)CCC[C@@]7(C)O[C@H]7C[C@@H](/C(C)=C/c7csc(C)n7)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H]6C)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)NCCSSCCCC(=O)O[C@H]1[C@@H](C)CCC[C@@]2(C)O[C@H]2C[C@@H](/C(C)=C/c2csc(C)n2)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H]1C
• InChI: InChI=1S/C124H198N8O50S8/c1-57-20-17-25-123(14)84(181-123)41-70(59(3)38-67-52-185-64(8)129-67)131-86(143)44-82(141)121(10,11)109(158)62(6)101(57)173-88(145)22-19-34-187-188-36-28-127-112(161)72(125-16)54-184-56-81-108-93(150)95(152)114(171-81)165-74-43-73(140)113(166-75(74)46-133)174-103-76(47-134)167-115(96(153)89(103)146)175-104-77(48-135)169-117(98(155)91(104)148)178-107-80(172-119(100(157)94(107)151)177-106-79(50-137)168-116(97(154)90(106)147)176-105-78(49-136)170-118(179-108)99(156)92(105)149)55-183-51-66(40-69(139)24-31-164-33-32-163-30-23-61(5)138)111(160)126-27-35-189-190-37-29-128-120(162)180-102-58(2)21-18-26-124(15)85(182-124)42-71(60(4)39-68-53-186-65(9)130-68)132-87(144)45-83(142)122(12,13)110(159)63(102)7/h38-39,52-53,57-58,62-63,66,70-85,89-108,113-119,125,133-137,140-142,146-157H,17-37,40-51,54-56H2,1-16H3,(H,126,160)(H,127,161)(H,128,162)(H,131,143)(H,132,144)/b59-38+,60-39+/t57-,58-,62+,63+,66+,70-,71-,72+,73?,74-,75?,76?,77?,78?,79?,80?,81?,82-,83-,84-,85-,89+,90+,91+,92+,93+,94+,95?,96?,97?,98?,99?,100?,101-,102-,103-,104-,105-,106-,107-,108-,113-,114-,115-,116-,117-,118+,119-,123+,124+/m0/s1
• InChIKey: UIHBSYVHEZMZDQ-NWFCWUHASA-N
• XLogP: -0.97
• TPSA: 864.46 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 61
• Rotatable Bonds: 48
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2857.49
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	61

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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] 4-[2-[[(2S)-2-(methylamino)-3-[[(1S,3S,6R,8R,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,38R,40R,42R,44R,46R,48R)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[(2S)-2-[2-[2-[[(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]oxycarbonylamino]ethyldisulfanyl]ethylcarbamoyl]-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]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate?

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] 4-[2-[[(2S)-2-(methylamino)-3-[[(1S,3S,6R,8R,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,38R,40R,42R,44R,46R,48R)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[(2S)-2-[2-[2-[[(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]oxycarbonylamino]ethyldisulfanyl]ethylcarbamoyl]-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]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate (CID 58320305) 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] 4-[2-[[(2S)-2-(methylamino)-3-[[(1S,3S,6R,8R,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,38R,40R,42R,44R,46R,48R)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[(2S)-2-[2-[2-[[(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]oxycarbonylamino]ethyldisulfanyl]ethylcarbamoyl]-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]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate.

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] 4-[2-[[(2S)-2-(methylamino)-3-[[(1S,3S,6R,8R,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,38R,40R,42R,44R,46R,48R)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[(2S)-2-[2-[2-[[(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]oxycarbonylamino]ethyldisulfanyl]ethylcarbamoyl]-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]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate?

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] 4-[2-[[(2S)-2-(methylamino)-3-[[(1S,3S,6R,8R,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,38R,40R,42R,44R,46R,48R)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[(2S)-2-[2-[2-[[(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]oxycarbonylamino]ethyldisulfanyl]ethylcarbamoyl]-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]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate is 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)NCCSSCCNC(=O)O[C@H]6[C@@H](C)CCC[C@@]7(C)O[C@H]7C[C@@H](/C(C)=C/c7csc(C)n7)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H]6C)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)NCCSSCCCC(=O)O[C@H]1[C@@H](C)CCC[C@@]2(C)O[C@H]2C[C@@H](/C(C)=C/c2csc(C)n2)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H]1C.

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] 4-[2-[[(2S)-2-(methylamino)-3-[[(1S,3S,6R,8R,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,38R,40R,42R,44R,46R,48R)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[(2S)-2-[2-[2-[[(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]oxycarbonylamino]ethyldisulfanyl]ethylcarbamoyl]-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]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate?

The InChIKey is UIHBSYVHEZMZDQ-NWFCWUHASA-N. The full InChI is InChI=1S/C124H198N8O50S8/c1-57-20-17-25-123(14)84(181-123)41-70(59(3)38-67-52-185-64(8)129-67)131-86(143)44-82(141)121(10,11)109(158)62(6)101(57)173-88(145)22-19-34-187-188-36-28-127-112(161)72(125-16)54-184-56-81-108-93(150)95(152)114(171-81)165-74-43-73(140)113(166-75(74)46-133)174-103-76(47-134)167-115(96(153)89(103)146)175-104-77(48-135)169-117(98(155)91(104)148)178-107-80(172-119(100(157)94(107)151)177-106-79(50-137)168-116(97(154)90(106)147)176-105-78(49-136)170-118(179-108)99(156)92(105)149)55-183-51-66(40-69(139)24-31-164-33-32-163-30-23-61(5)138)111(160)126-27-35-189-190-37-29-128-120(162)180-102-58(2)21-18-26-124(15)85(182-124)42-71(60(4)39-68-53-186-65(9)130-68)132-87(144)45-83(142)122(12,13)110(159)63(102)7/h38-39,52-53,57-58,62-63,66,70-85,89-108,113-119,125,133-137,140-142,146-157H,17-37,40-51,54-56H2,1-16H3,(H,126,160)(H,127,161)(H,128,162)(H,131,143)(H,132,144)/b59-38+,60-39+/t57-,58-,62+,63+,66+,70-,71-,72+,73?,74-,75?,76?,77?,78?,79?,80?,81?,82-,83-,84-,85-,89+,90+,91+,92+,93+,94+,95?,96?,97?,98?,99?,100?,101-,102-,103-,104-,105-,106-,107-,108-,113-,114-,115-,116-,117-,118+,119-,123+,124+/m0/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] 4-[2-[[(2S)-2-(methylamino)-3-[[(1S,3S,6R,8R,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,38R,40R,42R,44R,46R,48R)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[(2S)-2-[2-[2-[[(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]oxycarbonylamino]ethyldisulfanyl]ethylcarbamoyl]-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]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate?

[(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] 4-[2-[[(2S)-2-(methylamino)-3-[[(1S,3S,6R,8R,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,38R,40R,42R,44R,46R,48R)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[(2S)-2-[2-[2-[[(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]oxycarbonylamino]ethyldisulfanyl]ethylcarbamoyl]-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]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate has a molecular weight of 2857.49 g/mol, XLogP of -0.97, 48 rotatable bonds, 26 hydrogen bond donors, and 61 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] 4-[2-[[(2S)-2-(methylamino)-3-[[(1S,3S,6R,8R,11R,13S,16R,18R,21R,23S,26R,28S,31R,33S,38R,40R,42R,44R,46R,48R)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-20-[[(2S)-2-[2-[2-[[(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]oxycarbonylamino]ethyldisulfanyl]ethylcarbamoyl]-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]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate is sourced from PubChem (CID 58320305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).