[(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,3R,6R,8R,11S,13S,16S,18S,21S,23S,26R,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-[[(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-10-yl]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate

C124H198N8O51S8 — CID 158081365

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,3R,6R,8R,11S,13S,16S,18S,21S,23S,26R,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-[[(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-10-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,3R,6R,8R,11S,13S,16S,18S,21S,23S,26R,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-[[(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-10-yl]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate (PubChem CID 158081365) has the molecular formula C124H198N8O51S8 and a molecular weight of 2873.49 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,3R,6R,8R,11S,13S,16S,18S,21S,23S,26R,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-[[(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-10-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,3R,6R,8R,11S,13S,16S,18S,21S,23S,26R,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-[[(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-10-yl]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate
• PubChem CID: 158081365
• Molecular Formula: C124H198N8O51S8
• Molecular Weight: 2873.49 g/mol
• Exact Mass: 2871.09
• 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,3R,6R,8R,11S,13S,16S,18S,21S,23S,26R,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-[[(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-10-yl]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate
• SMILES: 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)NCCSSCCNC(=O)O[C@H]7[C@@H](C)CCC[C@@]8(C)O[C@H]8C[C@@H](/C(C)=C/c8csc(C)n8)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H]7C)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)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/C124H198N8O51S8/c1-56-20-17-25-123(14)81(182-123)41-69(58(3)38-66-51-186-63(8)129-66)131-83(142)43-79(140)121(10,11)109(159)61(6)100(56)173-85(144)22-19-34-188-189-36-28-127-112(162)71(125-16)53-185-55-78-108-92(151)99(158)119(172-78)178-106-76(49-137)168-114(95(154)88(106)147)174-102-72(45-133)166-113(93(152)86(102)145)175-103-73(46-134)169-116(96(155)89(103)148)179-107-77(171-118(98(157)91(107)150)177-105-75(48-136)167-115(94(153)87(105)146)176-104-74(47-135)170-117(180-108)97(156)90(104)149)54-184-50-65(40-68(139)24-31-165-33-32-164-30-23-60(5)138)111(161)126-27-35-190-191-37-29-128-120(163)181-101-57(2)21-18-26-124(15)82(183-124)42-70(59(4)39-67-52-187-64(9)130-67)132-84(143)44-80(141)122(12,13)110(160)62(101)7/h38-39,51-52,56-57,61-62,65,69-82,86-108,113-119,125,133-137,140-141,145-158H,17-37,40-50,53-55H2,1-16H3,(H,126,161)(H,127,162)(H,128,163)(H,131,142)(H,132,143)/b58-38+,59-39+/t56-,57-,61+,62+,65+,69-,70-,71+,72?,73?,74?,75?,76?,77?,78?,79-,80-,81-,82-,86+,87+,88+,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: FMZJZRCQWBBSOX-BWAAGCBSSA-N
• XLogP: -1.99
• TPSA: 884.69 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 62
• Rotatable Bonds: 48
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2873.49
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	62

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,3R,6R,8R,11S,13S,16S,18S,21S,23S,26R,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-[[(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-10-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,3R,6R,8R,11S,13S,16S,18S,21S,23S,26R,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-[[(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-10-yl]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate (CID 158081365) 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,3R,6R,8R,11S,13S,16S,18S,21S,23S,26R,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-[[(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-10-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,3R,6R,8R,11S,13S,16S,18S,21S,23S,26R,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-[[(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-10-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,3R,6R,8R,11S,13S,16S,18S,21S,23S,26R,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-[[(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-10-yl]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate is 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)NCCSSCCNC(=O)O[C@H]7[C@@H](C)CCC[C@@]8(C)O[C@H]8C[C@@H](/C(C)=C/c8csc(C)n8)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H]7C)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)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,3R,6R,8R,11S,13S,16S,18S,21S,23S,26R,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-[[(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-10-yl]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate?

The InChIKey is FMZJZRCQWBBSOX-BWAAGCBSSA-N. The full InChI is InChI=1S/C124H198N8O51S8/c1-56-20-17-25-123(14)81(182-123)41-69(58(3)38-66-51-186-63(8)129-66)131-83(142)43-79(140)121(10,11)109(159)61(6)100(56)173-85(144)22-19-34-188-189-36-28-127-112(162)71(125-16)53-185-55-78-108-92(151)99(158)119(172-78)178-106-76(49-137)168-114(95(154)88(106)147)174-102-72(45-133)166-113(93(152)86(102)145)175-103-73(46-134)169-116(96(155)89(103)148)179-107-77(171-118(98(157)91(107)150)177-105-75(48-136)167-115(94(153)87(105)146)176-104-74(47-135)170-117(180-108)97(156)90(104)149)54-184-50-65(40-68(139)24-31-165-33-32-164-30-23-60(5)138)111(161)126-27-35-190-191-37-29-128-120(163)181-101-57(2)21-18-26-124(15)82(183-124)42-70(59(4)39-67-52-187-64(9)130-67)132-84(143)44-80(141)122(12,13)110(160)62(101)7/h38-39,51-52,56-57,61-62,65,69-82,86-108,113-119,125,133-137,140-141,145-158H,17-37,40-50,53-55H2,1-16H3,(H,126,161)(H,127,162)(H,128,163)(H,131,142)(H,132,143)/b58-38+,59-39+/t56-,57-,61+,62+,65+,69-,70-,71+,72?,73?,74?,75?,76?,77?,78?,79-,80-,81-,82-,86+,87+,88+,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,3R,6R,8R,11S,13S,16S,18S,21S,23S,26R,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-[[(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-10-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,3R,6R,8R,11S,13S,16S,18S,21S,23S,26R,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-[[(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-10-yl]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate has a molecular weight of 2873.49 g/mol, XLogP of -1.99, 48 rotatable bonds, 27 hydrogen bond donors, and 62 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,3R,6R,8R,11S,13S,16S,18S,21S,23S,26R,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-[[(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-10-yl]methylsulfanyl]propanoyl]amino]ethyldisulfanyl]butanoate is sourced from PubChem (CID 158081365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).