(2S)-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]-2-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-30-[[(2S)-3-[[4-[(E)-2-[(1R,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]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide

C113H177N5O50S4 — CID 58320363

IUPAC(2S)-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]-2-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-30-[[(2S)-3-[[4-[(E)-2-[(1R,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]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide
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)NCc6nc(/C=C(\C)[C@H]7C[C@H]8O[C@@]8(C)CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O7)cs6)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)NCc1nc(/C=C(\C)C2C[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(=O)O2)cs1
InChIInChI=1S/C113H177N5O50S4/c1-48-17-15-21-112(12)73(167-112)31-61(151-77(129)33-71(127)110(8,9)99(145)53(6)79(48)131)50(3)27-56-43-171-75(117-56)35-115-101(147)55(29-58(125)20-24-150-26-25-149-23-19-52(5)124)42-169-46-69-97-86(138)92(144)109(160-69)164-96-68(41-123)156-106(89(141)82(96)134)163-95-67(40-122)158-108(91(143)84(95)136)166-98-70(159-104(87(139)85(98)137)153-63-30-60(126)103(154-64(63)37-119)161-93-65(38-120)155-105(88(140)81(93)133)162-94-66(39-121)157-107(165-97)90(142)83(94)135)47-170-45-59(114-14)102(148)116-36-76-118-57(44-172-76)28-51(4)62-32-74-113(13,168-74)22-16-18-49(2)80(132)54(7)100(146)111(10,11)72(128)34-78(130)152-62/h27-28,43-44,48-49,53-55,59-74,79-98,103-109,114,119-123,126-128,131-144H,15-26,29-42,45-47H2,1-14H3,(H,115,147)(H,116,148)/b50-27+,51-28+/t48-,49-,53+,54+,55-,59-,60?,61-,62?,63+,64?,65?,66?,67?,68?,69?,70?,71-,72-,73-,74-,79-,80-,81-,82-,83-,84-,85-,86-,87?,88?,89?,90?,91?,92?,93+,94+,95+,96+,97+,98+,103+,104+,105+,106+,107+,108-,109+,112+,113+/m1/s1
InChIKeyOFAKLMLXSJKGJI-CMOAWPBZSA-N
MW2533.91 g/mol
LogP-4.56
Rot. Bonds35

About (2S)-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]-2-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-30-[[(2S)-3-[[4-[(E)-2-[(1R,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]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide

(2S)-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]-2-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-30-[[(2S)-3-[[4-[(E)-2-[(1R,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]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide (PubChem CID 58320363) has the molecular formula C113H177N5O50S4 and a molecular weight of 2533.91 g/mol. Its IUPAC name is (2S)-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]-2-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-30-[[(2S)-3-[[4-[(E)-2-[(1R,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]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide.

Molecular Properties

Compound Name(2S)-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]-2-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-30-[[(2S)-3-[[4-[(E)-2-[(1R,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]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide
PubChem CID58320363
Molecular FormulaC113H177N5O50S4
Molecular Weight2533.91 g/mol
Exact Mass2532.03
IUPAC Name(2S)-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]-2-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-30-[[(2S)-3-[[4-[(E)-2-[(1R,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]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide
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)NCc6nc(/C=C(\C)[C@H]7C[C@H]8O[C@@]8(C)CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O7)cs6)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)NCc1nc(/C=C(\C)C2C[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(=O)O2)cs1
InChIInChI=1S/C113H177N5O50S4/c1-48-17-15-21-112(12)73(167-112)31-61(151-77(129)33-71(127)110(8,9)99(145)53(6)79(48)131)50(3)27-56-43-171-75(117-56)35-115-101(147)55(29-58(125)20-24-150-26-25-149-23-19-52(5)124)42-169-46-69-97-86(138)92(144)109(160-69)164-96-68(41-123)156-106(89(141)82(96)134)163-95-67(40-122)158-108(91(143)84(95)136)166-98-70(159-104(87(139)85(98)137)153-63-30-60(126)103(154-64(63)37-119)161-93-65(38-120)155-105(88(140)81(93)133)162-94-66(39-121)157-107(165-97)90(142)83(94)135)47-170-45-59(114-14)102(148)116-36-76-118-57(44-172-76)28-51(4)62-32-74-113(13,168-74)22-16-18-49(2)80(132)54(7)100(146)111(10,11)72(128)34-78(130)152-62/h27-28,43-44,48-49,53-55,59-74,79-98,103-109,114,119-123,126-128,131-144H,15-26,29-42,45-47H2,1-14H3,(H,115,147)(H,116,148)/b50-27+,51-28+/t48-,49-,53+,54+,55-,59-,60?,61-,62?,63+,64?,65?,66?,67?,68?,69?,70?,71-,72-,73-,74-,79-,80-,81-,82-,83-,84-,85-,86-,87?,88?,89?,90?,91?,92?,93+,94+,95+,96+,97+,98+,103+,104+,105+,106+,107+,108-,109+,112+,113+/m1/s1
InChIKeyOFAKLMLXSJKGJI-CMOAWPBZSA-N
XLogP-4.56
TPSA834.69 Ų
H-Bond Donors25
H-Bond Acceptors57
Rotatable Bonds35
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002533.91
LogP ≤ 5-4.56
H-Bond Donors ≤ 525
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)-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]-2-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-30-[[(2S)-3-[[4-[(E)-2-[(1R,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]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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]-2-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-30-[[(2S)-3-[[4-[(E)-2-[(1R,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]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide?
The IUPAC name of (2S)-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]-2-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-30-[[(2S)-3-[[4-[(E)-2-[(1R,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]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide (CID 58320363) is (2S)-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]-2-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-30-[[(2S)-3-[[4-[(E)-2-[(1R,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]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide.
What is the SMILES notation for (2S)-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]-2-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-30-[[(2S)-3-[[4-[(E)-2-[(1R,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]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide?
The canonical SMILES for (2S)-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]-2-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-30-[[(2S)-3-[[4-[(E)-2-[(1R,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]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide 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)NCc6nc(/C=C(\C)[C@H]7C[C@H]8O[C@@]8(C)CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O7)cs6)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)NCc1nc(/C=C(\C)C2C[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(=O)O2)cs1.
What is the InChIKey of (2S)-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]-2-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-30-[[(2S)-3-[[4-[(E)-2-[(1R,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]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide?
The InChIKey is OFAKLMLXSJKGJI-CMOAWPBZSA-N. The full InChI is InChI=1S/C113H177N5O50S4/c1-48-17-15-21-112(12)73(167-112)31-61(151-77(129)33-71(127)110(8,9)99(145)53(6)79(48)131)50(3)27-56-43-171-75(117-56)35-115-101(147)55(29-58(125)20-24-150-26-25-149-23-19-52(5)124)42-169-46-69-97-86(138)92(144)109(160-69)164-96-68(41-123)156-106(89(141)82(96)134)163-95-67(40-122)158-108(91(143)84(95)136)166-98-70(159-104(87(139)85(98)137)153-63-30-60(126)103(154-64(63)37-119)161-93-65(38-120)155-105(88(140)81(93)133)162-94-66(39-121)157-107(165-97)90(142)83(94)135)47-170-45-59(114-14)102(148)116-36-76-118-57(44-172-76)28-51(4)62-32-74-113(13,168-74)22-16-18-49(2)80(132)54(7)100(146)111(10,11)72(128)34-78(130)152-62/h27-28,43-44,48-49,53-55,59-74,79-98,103-109,114,119-123,126-128,131-144H,15-26,29-42,45-47H2,1-14H3,(H,115,147)(H,116,148)/b50-27+,51-28+/t48-,49-,53+,54+,55-,59-,60?,61-,62?,63+,64?,65?,66?,67?,68?,69?,70?,71-,72-,73-,74-,79-,80-,81-,82-,83-,84-,85-,86-,87?,88?,89?,90?,91?,92?,93+,94+,95+,96+,97+,98+,103+,104+,105+,106+,107+,108-,109+,112+,113+/m1/s1.
What are the key properties of (2S)-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]-2-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-30-[[(2S)-3-[[4-[(E)-2-[(1R,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]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide?
(2S)-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]-2-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-30-[[(2S)-3-[[4-[(E)-2-[(1R,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]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide has a molecular weight of 2533.91 g/mol, XLogP of -4.56, 35 rotatable bonds, 25 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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]-2-[[(1R,3S,6R,8R,11R,13S,16R,18S,21R,23S,26S,28S,31R,33R,36R,38R,42R,44R,46R,48R)-30-[[(2S)-3-[[4-[(E)-2-[(1R,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]methylamino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide is sourced from PubChem (CID 58320363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).