(2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28R,31R,33R,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-5,8,8,10,12,16-hexamethyl-9-oxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide

C114H181N5O50S4 — CID 58537056

IUPAC(2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28R,31R,33R,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-5,8,8,10,12,16-hexamethyl-9-oxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide
SMILESCN[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)NCc7nc(/C=C(\C)[C@H]8C[C@H]9O[C@@]9(C)CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O8)cs7)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)NCc1nc(/C=C(\C)[C@H]2C[C@H]3O[C@@]3(C)CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(C)O2)cs1
InChIInChI=1S/C114H181N5O50S4/c1-48-18-16-22-113(13)72(168-113)32-61(152-53(6)30-70(127)111(9,10)100(146)54(7)77(48)130)50(3)28-57-43-173-75(119-57)36-117-103(149)60(115-15)45-171-47-69-99-85(138)92(145)110(160-69)165-97-67(41-124)156-105(88(141)81(97)134)161-93-63(37-120)154-104(86(139)79(93)132)162-94-64(38-121)157-107(89(142)82(94)135)166-98-68(159-109(91(144)84(98)137)164-96-66(40-123)155-106(87(140)80(96)133)163-95-65(39-122)158-108(167-99)90(143)83(95)136)46-170-42-56(31-59(126)21-25-151-27-26-150-24-20-52(5)125)102(148)116-35-74-118-58(44-172-74)29-51(4)62-33-73-114(14,169-73)23-17-19-49(2)78(131)55(8)101(147)112(11,12)71(128)34-76(129)153-62/h28-29,43-44,48-49,53-56,60-73,77-99,104-110,115,120-124,127-128,130-145H,16-27,30-42,45-47H2,1-15H3,(H,116,148)(H,117,149)/b50-28+,51-29+/t48-,49-,53?,54+,55+,56-,60-,61-,62-,63?,64?,65?,66?,67?,68?,69?,70-,71-,72-,73-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86?,87?,88?,89?,90?,91?,92?,93+,94+,95+,96+,97+,98+,99+,104+,105+,106-,107+,108-,109+,110-,113+,114+/m1/s1
InChIKeyHEKBGFXLGYAVMJ-DPKIOCQOSA-N
MW2549.95 g/mol
LogP-4.72
Rot. Bonds35

About (2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28R,31R,33R,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-5,8,8,10,12,16-hexamethyl-9-oxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide

(2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28R,31R,33R,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-5,8,8,10,12,16-hexamethyl-9-oxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide (PubChem CID 58537056) has the molecular formula C114H181N5O50S4 and a molecular weight of 2549.95 g/mol. Its IUPAC name is (2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28R,31R,33R,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-5,8,8,10,12,16-hexamethyl-9-oxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide.

Molecular Properties

Compound Name(2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28R,31R,33R,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-5,8,8,10,12,16-hexamethyl-9-oxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide
PubChem CID58537056
Molecular FormulaC114H181N5O50S4
Molecular Weight2549.95 g/mol
Exact Mass2548.07
IUPAC Name(2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28R,31R,33R,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-5,8,8,10,12,16-hexamethyl-9-oxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide
SMILESCN[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)NCc7nc(/C=C(\C)[C@H]8C[C@H]9O[C@@]9(C)CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O8)cs7)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)NCc1nc(/C=C(\C)[C@H]2C[C@H]3O[C@@]3(C)CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(C)O2)cs1
InChIInChI=1S/C114H181N5O50S4/c1-48-18-16-22-113(13)72(168-113)32-61(152-53(6)30-70(127)111(9,10)100(146)54(7)77(48)130)50(3)28-57-43-173-75(119-57)36-117-103(149)60(115-15)45-171-47-69-99-85(138)92(145)110(160-69)165-97-67(41-124)156-105(88(141)81(97)134)161-93-63(37-120)154-104(86(139)79(93)132)162-94-64(38-121)157-107(89(142)82(94)135)166-98-68(159-109(91(144)84(98)137)164-96-66(40-123)155-106(87(140)80(96)133)163-95-65(39-122)158-108(167-99)90(143)83(95)136)46-170-42-56(31-59(126)21-25-151-27-26-150-24-20-52(5)125)102(148)116-35-74-118-58(44-172-74)29-51(4)62-33-73-114(14,169-73)23-17-19-49(2)78(131)55(8)101(147)112(11,12)71(128)34-76(129)153-62/h28-29,43-44,48-49,53-56,60-73,77-99,104-110,115,120-124,127-128,130-145H,16-27,30-42,45-47H2,1-15H3,(H,116,148)(H,117,149)/b50-28+,51-29+/t48-,49-,53?,54+,55+,56-,60-,61-,62-,63?,64?,65?,66?,67?,68?,69?,70-,71-,72-,73-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86?,87?,88?,89?,90?,91?,92?,93+,94+,95+,96+,97+,98+,99+,104+,105+,106-,107+,108-,109+,110-,113+,114+/m1/s1
InChIKeyHEKBGFXLGYAVMJ-DPKIOCQOSA-N
XLogP-4.72
TPSA837.85 Ų
H-Bond Donors26
H-Bond Acceptors57
Rotatable Bonds35
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002549.95
LogP ≤ 5-4.72
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1057

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28R,31R,33R,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-5,8,8,10,12,16-hexamethyl-9-oxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28R,31R,33R,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-5,8,8,10,12,16-hexamethyl-9-oxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide?
The IUPAC name of (2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28R,31R,33R,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-5,8,8,10,12,16-hexamethyl-9-oxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide (CID 58537056) is (2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28R,31R,33R,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-5,8,8,10,12,16-hexamethyl-9-oxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide.
What is the SMILES notation for (2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28R,31R,33R,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-5,8,8,10,12,16-hexamethyl-9-oxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide?
The canonical SMILES for (2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28R,31R,33R,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-5,8,8,10,12,16-hexamethyl-9-oxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide 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)NCc7nc(/C=C(\C)[C@H]8C[C@H]9O[C@@]9(C)CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O8)cs7)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)NCc1nc(/C=C(\C)[C@H]2C[C@H]3O[C@@]3(C)CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(C)O2)cs1.
What is the InChIKey of (2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28R,31R,33R,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-5,8,8,10,12,16-hexamethyl-9-oxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide?
The InChIKey is HEKBGFXLGYAVMJ-DPKIOCQOSA-N. The full InChI is InChI=1S/C114H181N5O50S4/c1-48-18-16-22-113(13)72(168-113)32-61(152-53(6)30-70(127)111(9,10)100(146)54(7)77(48)130)50(3)28-57-43-173-75(119-57)36-117-103(149)60(115-15)45-171-47-69-99-85(138)92(145)110(160-69)165-97-67(41-124)156-105(88(141)81(97)134)161-93-63(37-120)154-104(86(139)79(93)132)162-94-64(38-121)157-107(89(142)82(94)135)166-98-68(159-109(91(144)84(98)137)164-96-66(40-123)155-106(87(140)80(96)133)163-95-65(39-122)158-108(167-99)90(143)83(95)136)46-170-42-56(31-59(126)21-25-151-27-26-150-24-20-52(5)125)102(148)116-35-74-118-58(44-172-74)29-51(4)62-33-73-114(14,169-73)23-17-19-49(2)78(131)55(8)101(147)112(11,12)71(128)34-76(129)153-62/h28-29,43-44,48-49,53-56,60-73,77-99,104-110,115,120-124,127-128,130-145H,16-27,30-42,45-47H2,1-15H3,(H,116,148)(H,117,149)/b50-28+,51-29+/t48-,49-,53?,54+,55+,56-,60-,61-,62-,63?,64?,65?,66?,67?,68?,69?,70-,71-,72-,73-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86?,87?,88?,89?,90?,91?,92?,93+,94+,95+,96+,97+,98+,99+,104+,105+,106-,107+,108-,109+,110-,113+,114+/m1/s1.
What are the key properties of (2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28R,31R,33R,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-5,8,8,10,12,16-hexamethyl-9-oxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide?
(2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28R,31R,33R,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-5,8,8,10,12,16-hexamethyl-9-oxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide has a molecular weight of 2549.95 g/mol, XLogP of -4.72, 35 rotatable bonds, 26 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28R,31R,33R,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-5,8,8,10,12,16-hexamethyl-9-oxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-N-[[4-[(E)-2-[(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide is sourced from PubChem (CID 58537056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).