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-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(2S)-3-[2-[[4-[[(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]oxy]-4-oxobutyl]disulfanyl]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-10-yl]methylsulfanylmethyl]hexanoate

C124H196N6O52S8 — CID 58320369

IUPAC2-[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-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(2S)-3-[2-[[4-[[(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]oxy]-4-oxobutyl]disulfanyl]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-10-yl]methylsulfanylmethyl]hexanoate
SMILESCN[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)OCCSSCCNC(=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)OCCSSCCCC(=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
InChIInChI=1S/C124H196N6O52S8/c1-57-20-17-25-123(14)84(181-123)41-70(59(3)38-67-52-185-64(8)127-67)129-86(141)44-82(139)121(10,11)109(156)62(6)101(57)173-88(143)22-19-34-187-189-37-33-164-112(159)72(125-16)54-184-56-81-108-93(148)95(150)114(171-81)165-74-43-73(138)113(166-75(74)46-131)174-103-76(47-132)167-115(96(151)89(103)144)175-104-77(48-133)169-117(98(153)91(104)146)178-107-80(172-119(100(155)94(107)149)177-106-79(50-135)168-116(97(152)90(106)145)176-105-78(49-134)170-118(179-108)99(154)92(105)147)55-183-51-66(40-69(137)24-29-162-31-30-161-28-23-61(5)136)111(158)163-32-36-190-188-35-27-126-120(160)180-102-58(2)21-18-26-124(15)85(182-124)42-71(60(4)39-68-53-186-65(9)128-68)130-87(142)45-83(140)122(12,13)110(157)63(102)7/h38-39,52-53,57-58,62-63,66,70-85,89-108,113-119,125,131-135,138-140,144-155H,17-37,40-51,54-56H2,1-16H3,(H,126,160)(H,129,141)(H,130,142)/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
InChIKeyFLTOHNAYUQANNR-NWFCWUHASA-N
MW2859.46 g/mol
LogP-0.11
Rot. Bonds48

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-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(2S)-3-[2-[[4-[[(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]oxy]-4-oxobutyl]disulfanyl]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-10-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-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(2S)-3-[2-[[4-[[(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]oxy]-4-oxobutyl]disulfanyl]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-10-yl]methylsulfanylmethyl]hexanoate (PubChem CID 58320369) has the molecular formula C124H196N6O52S8 and a molecular weight of 2859.46 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-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(2S)-3-[2-[[4-[[(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]oxy]-4-oxobutyl]disulfanyl]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-10-yl]methylsulfanylmethyl]hexanoate.

Molecular Properties

Compound Name2-[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-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(2S)-3-[2-[[4-[[(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]oxy]-4-oxobutyl]disulfanyl]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-10-yl]methylsulfanylmethyl]hexanoate
PubChem CID58320369
Molecular FormulaC124H196N6O52S8
Molecular Weight2859.46 g/mol
Exact Mass2857.06
IUPAC Name2-[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-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(2S)-3-[2-[[4-[[(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]oxy]-4-oxobutyl]disulfanyl]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-10-yl]methylsulfanylmethyl]hexanoate
SMILESCN[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)OCCSSCCNC(=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)OCCSSCCCC(=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
InChIInChI=1S/C124H196N6O52S8/c1-57-20-17-25-123(14)84(181-123)41-70(59(3)38-67-52-185-64(8)127-67)129-86(141)44-82(139)121(10,11)109(156)62(6)101(57)173-88(143)22-19-34-187-189-37-33-164-112(159)72(125-16)54-184-56-81-108-93(148)95(150)114(171-81)165-74-43-73(138)113(166-75(74)46-131)174-103-76(47-132)167-115(96(151)89(103)144)175-104-77(48-133)169-117(98(153)91(104)146)178-107-80(172-119(100(155)94(107)149)177-106-79(50-135)168-116(97(152)90(106)145)176-105-78(49-134)170-118(179-108)99(154)92(105)147)55-183-51-66(40-69(137)24-29-162-31-30-161-28-23-61(5)136)111(158)163-32-36-190-188-35-27-126-120(160)180-102-58(2)21-18-26-124(15)85(182-124)42-71(60(4)39-68-53-186-65(9)128-68)130-87(142)45-83(140)122(12,13)110(157)63(102)7/h38-39,52-53,57-58,62-63,66,70-85,89-108,113-119,125,131-135,138-140,144-155H,17-37,40-51,54-56H2,1-16H3,(H,126,160)(H,129,141)(H,130,142)/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
InChIKeyFLTOHNAYUQANNR-NWFCWUHASA-N
XLogP-0.11
TPSA858.86 Ų
H-Bond Donors24
H-Bond Acceptors63
Rotatable Bonds48
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002859.46
LogP ≤ 5-0.11
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1063

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'}

Analyze 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-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(2S)-3-[2-[[4-[[(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]oxy]-4-oxobutyl]disulfanyl]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-10-yl]methylsulfanylmethyl]hexanoate with MolForge

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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-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(2S)-3-[2-[[4-[[(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]oxy]-4-oxobutyl]disulfanyl]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-10-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-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(2S)-3-[2-[[4-[[(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]oxy]-4-oxobutyl]disulfanyl]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-10-yl]methylsulfanylmethyl]hexanoate (CID 58320369) 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-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(2S)-3-[2-[[4-[[(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]oxy]-4-oxobutyl]disulfanyl]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-10-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-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(2S)-3-[2-[[4-[[(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]oxy]-4-oxobutyl]disulfanyl]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-10-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-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(2S)-3-[2-[[4-[[(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]oxy]-4-oxobutyl]disulfanyl]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-10-yl]methylsulfanylmethyl]hexanoate 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)OCCSSCCNC(=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)OCCSSCCCC(=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 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-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(2S)-3-[2-[[4-[[(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]oxy]-4-oxobutyl]disulfanyl]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-10-yl]methylsulfanylmethyl]hexanoate?
The InChIKey is FLTOHNAYUQANNR-NWFCWUHASA-N. The full InChI is InChI=1S/C124H196N6O52S8/c1-57-20-17-25-123(14)84(181-123)41-70(59(3)38-67-52-185-64(8)127-67)129-86(141)44-82(139)121(10,11)109(156)62(6)101(57)173-88(143)22-19-34-187-189-37-33-164-112(159)72(125-16)54-184-56-81-108-93(148)95(150)114(171-81)165-74-43-73(138)113(166-75(74)46-131)174-103-76(47-132)167-115(96(151)89(103)144)175-104-77(48-133)169-117(98(153)91(104)146)178-107-80(172-119(100(155)94(107)149)177-106-79(50-135)168-116(97(152)90(106)145)176-105-78(49-134)170-118(179-108)99(154)92(105)147)55-183-51-66(40-69(137)24-29-162-31-30-161-28-23-61(5)136)111(158)163-32-36-190-188-35-27-126-120(160)180-102-58(2)21-18-26-124(15)85(182-124)42-71(60(4)39-68-53-186-65(9)128-68)130-87(142)45-83(140)122(12,13)110(157)63(102)7/h38-39,52-53,57-58,62-63,66,70-85,89-108,113-119,125,131-135,138-140,144-155H,17-37,40-51,54-56H2,1-16H3,(H,126,160)(H,129,141)(H,130,142)/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 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-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(2S)-3-[2-[[4-[[(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]oxy]-4-oxobutyl]disulfanyl]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-10-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-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(2S)-3-[2-[[4-[[(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]oxy]-4-oxobutyl]disulfanyl]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-10-yl]methylsulfanylmethyl]hexanoate has a molecular weight of 2859.46 g/mol, XLogP of -0.11, 48 rotatable bonds, 24 hydrogen bond donors, and 63 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-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-30-[[(2S)-3-[2-[[4-[[(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]oxy]-4-oxobutyl]disulfanyl]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-10-yl]methylsulfanylmethyl]hexanoate is sourced from PubChem (CID 58320369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).