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]ethyl (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-3-[2-[2-[[(1R,5S,6S,7R,10S,14R,16S)-10-hydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-17-oxabicyclo[14.1.0]heptadecan-6-yl]oxycarbonyloxy]ethyldisulfanyl]ethoxy]-2-(methylamino)-3-oxopropyl]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]methylsulfanylmethyl]hexanoate

C124H195N5O54S8 — CID 173007966

About 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]ethyl (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-3-[2-[2-[[(1R,5S,6S,7R,10S,14R,16S)-10-hydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-17-oxabicyclo[14.1.0]heptadecan-6-yl]oxycarbonyloxy]ethyldisulfanyl]ethoxy]-2-(methylamino)-3-oxopropyl]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]methylsulfanylmethyl]hexanoate

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]ethyl (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-3-[2-[2-[[(1R,5S,6S,7R,10S,14R,16S)-10-hydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-17-oxabicyclo[14.1.0]heptadecan-6-yl]oxycarbonyloxy]ethyldisulfanyl]ethoxy]-2-(methylamino)-3-oxopropyl]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]methylsulfanylmethyl]hexanoate (PubChem CID 173007966) has the molecular formula C124H195N5O54S8 and a molecular weight of 2876.44 g/mol. Its IUPAC name is 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]ethyl (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-3-[2-[2-[[(1R,5S,6S,7R,10S,14R,16S)-10-hydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-17-oxabicyclo[14.1.0]heptadecan-6-yl]oxycarbonyloxy]ethyldisulfanyl]ethoxy]-2-(methylamino)-3-oxopropyl]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]methylsulfanylmethyl]hexanoate.

Molecular Properties

• Compound Name: 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]ethyl (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-3-[2-[2-[[(1R,5S,6S,7R,10S,14R,16S)-10-hydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-17-oxabicyclo[14.1.0]heptadecan-6-yl]oxycarbonyloxy]ethyldisulfanyl]ethoxy]-2-(methylamino)-3-oxopropyl]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]methylsulfanylmethyl]hexanoate
• PubChem CID: 173007966
• Molecular Formula: C124H195N5O54S8
• Molecular Weight: 2876.44 g/mol
• Exact Mass: 2874.04
• IUPAC Name: 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]ethyl (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-3-[2-[2-[[(1R,5S,6S,7R,10S,14R,16S)-10-hydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-17-oxabicyclo[14.1.0]heptadecan-6-yl]oxycarbonyloxy]ethyldisulfanyl]ethoxy]-2-(methylamino)-3-oxopropyl]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]methylsulfanylmethyl]hexanoate
• SMILES: CN[C@H](CSCC1OC2O[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)OCCSSCCNC(=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)OCCSSCCOC(=O)O[C@H]1[C@@H](C)CCC[C@@]2(C)O[C@H]2C[C@@H](/C(C)=C/c2csc(C)n2)CC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H]1C
• InChI: InChI=1S/C124H195N5O54S8/c1-56-19-17-24-124(15)83(183-124)43-71(59(4)38-68-52-187-64(9)128-68)129-84(140)44-81(139)122(12,13)108(155)61(6)99(56)180-119(159)126-25-33-188-189-34-30-163-110(157)66(40-69(136)22-27-162-29-28-161-26-21-60(5)135)50-184-54-78-106-90(146)97(153)117(171-78)176-104-76(48-133)167-114(93(149)86(104)142)175-103-75(47-132)170-116(96(152)89(103)145)179-107-79(172-118(98(154)91(107)147)177-105-77(49-134)168-113(94(150)87(105)143)173-101-73(45-130)166-112(92(148)85(101)141)174-102-74(46-131)169-115(178-106)95(151)88(102)144)55-185-53-72(125-16)111(158)164-31-35-190-191-36-32-165-120(160)181-100-57(2)20-18-23-123(14)82(182-123)41-65(58(3)37-67-51-186-63(8)127-67)39-70(137)42-80(138)121(10,11)109(156)62(100)7/h37-38,51-52,56-57,61-62,65-66,71-83,85-107,112-118,125,130-134,138-139,141-154H,17-36,39-50,53-55H2,1-16H3,(H,126,159)(H,129,140)/b58-37+,59-38+/t56-,57-,61+,62+,65-,66+,71-,72+,73?,74?,75?,76?,77?,78?,79?,80-,81-,82-,83-,85+,86+,87+,88+,89+,90+,91+,92?,93?,94?,95?,96?,97?,98?,99-,100-,101+,102+,103+,104+,105+,106+,107+,112+,113+,114-,115-,116-,117+,118?,123+,124+/m0/s1
• InChIKey: SBSMLEGDPOANAX-BFJRQDJMSA-N
• XLogP: -0.22
• TPSA: 876.29 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 65
• Rotatable Bonds: 47
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2876.44
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	65

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 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]ethyl (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-3-[2-[2-[[(1R,5S,6S,7R,10S,14R,16S)-10-hydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-17-oxabicyclo[14.1.0]heptadecan-6-yl]oxycarbonyloxy]ethyldisulfanyl]ethoxy]-2-(methylamino)-3-oxopropyl]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]methylsulfanylmethyl]hexanoate?

The IUPAC name of 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]ethyl (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-3-[2-[2-[[(1R,5S,6S,7R,10S,14R,16S)-10-hydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-17-oxabicyclo[14.1.0]heptadecan-6-yl]oxycarbonyloxy]ethyldisulfanyl]ethoxy]-2-(methylamino)-3-oxopropyl]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]methylsulfanylmethyl]hexanoate (CID 173007966) is 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]ethyl (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-3-[2-[2-[[(1R,5S,6S,7R,10S,14R,16S)-10-hydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-17-oxabicyclo[14.1.0]heptadecan-6-yl]oxycarbonyloxy]ethyldisulfanyl]ethoxy]-2-(methylamino)-3-oxopropyl]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]methylsulfanylmethyl]hexanoate.

What is the SMILES notation for 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]ethyl (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-3-[2-[2-[[(1R,5S,6S,7R,10S,14R,16S)-10-hydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-17-oxabicyclo[14.1.0]heptadecan-6-yl]oxycarbonyloxy]ethyldisulfanyl]ethoxy]-2-(methylamino)-3-oxopropyl]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]methylsulfanylmethyl]hexanoate?

The canonical SMILES for 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]ethyl (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-3-[2-[2-[[(1R,5S,6S,7R,10S,14R,16S)-10-hydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-17-oxabicyclo[14.1.0]heptadecan-6-yl]oxycarbonyloxy]ethyldisulfanyl]ethoxy]-2-(methylamino)-3-oxopropyl]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]methylsulfanylmethyl]hexanoate is CN[C@H](CSCC1OC2O[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)OCCSSCCNC(=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)OCCSSCCOC(=O)O[C@H]1[C@@H](C)CCC[C@@]2(C)O[C@H]2C[C@@H](/C(C)=C/c2csc(C)n2)CC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H]1C.

What is the InChIKey of 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]ethyl (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-3-[2-[2-[[(1R,5S,6S,7R,10S,14R,16S)-10-hydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-17-oxabicyclo[14.1.0]heptadecan-6-yl]oxycarbonyloxy]ethyldisulfanyl]ethoxy]-2-(methylamino)-3-oxopropyl]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]methylsulfanylmethyl]hexanoate?

The InChIKey is SBSMLEGDPOANAX-BFJRQDJMSA-N. The full InChI is InChI=1S/C124H195N5O54S8/c1-56-19-17-24-124(15)83(183-124)43-71(59(4)38-68-52-187-64(9)128-68)129-84(140)44-81(139)122(12,13)108(155)61(6)99(56)180-119(159)126-25-33-188-189-34-30-163-110(157)66(40-69(136)22-27-162-29-28-161-26-21-60(5)135)50-184-54-78-106-90(146)97(153)117(171-78)176-104-76(48-133)167-114(93(149)86(104)142)175-103-75(47-132)170-116(96(152)89(103)145)179-107-79(172-118(98(154)91(107)147)177-105-77(49-134)168-113(94(150)87(105)143)173-101-73(45-130)166-112(92(148)85(101)141)174-102-74(46-131)169-115(178-106)95(151)88(102)144)55-185-53-72(125-16)111(158)164-31-35-190-191-36-32-165-120(160)181-100-57(2)20-18-23-123(14)82(182-123)41-65(58(3)37-67-51-186-63(8)127-67)39-70(137)42-80(138)121(10,11)109(156)62(100)7/h37-38,51-52,56-57,61-62,65-66,71-83,85-107,112-118,125,130-134,138-139,141-154H,17-36,39-50,53-55H2,1-16H3,(H,126,159)(H,129,140)/b58-37+,59-38+/t56-,57-,61+,62+,65-,66+,71-,72+,73?,74?,75?,76?,77?,78?,79?,80-,81-,82-,83-,85+,86+,87+,88+,89+,90+,91+,92?,93?,94?,95?,96?,97?,98?,99-,100-,101+,102+,103+,104+,105+,106+,107+,112+,113+,114-,115-,116-,117+,118?,123+,124+/m0/s1.

What are the key properties of 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]ethyl (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-3-[2-[2-[[(1R,5S,6S,7R,10S,14R,16S)-10-hydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-17-oxabicyclo[14.1.0]heptadecan-6-yl]oxycarbonyloxy]ethyldisulfanyl]ethoxy]-2-(methylamino)-3-oxopropyl]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]methylsulfanylmethyl]hexanoate?

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]ethyl (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-3-[2-[2-[[(1R,5S,6S,7R,10S,14R,16S)-10-hydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-17-oxabicyclo[14.1.0]heptadecan-6-yl]oxycarbonyloxy]ethyldisulfanyl]ethoxy]-2-(methylamino)-3-oxopropyl]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]methylsulfanylmethyl]hexanoate has a molecular weight of 2876.44 g/mol, XLogP of -0.22, 47 rotatable bonds, 24 hydrogen bond donors, and 65 hydrogen bond acceptors.

Where does this data come from?

All data for 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]ethyl (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-3-[2-[2-[[(1R,5S,6S,7R,10S,14R,16S)-10-hydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-17-oxabicyclo[14.1.0]heptadecan-6-yl]oxycarbonyloxy]ethyldisulfanyl]ethoxy]-2-(methylamino)-3-oxopropyl]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]methylsulfanylmethyl]hexanoate is sourced from PubChem (CID 173007966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).