[(3S,4S,6S)-5-acetamido-6-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenylamino]phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;N-[2-[5-acetamido-6-cyclohexyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2S,4R,5S)-2-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;[(3S,4S,6S)-5-acetamido-6-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-3,4-dimethyloxan-2-yl]methyl acetate;N-[(2S,4R,5S)-4,5-dihydroxy-2-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide

C138H198N10O53 — CID 165092220

IUPAC[(3S,4S,6S)-5-acetamido-6-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenylamino]phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;N-[2-[5-acetamido-6-cyclohexyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2S,4R,5S)-2-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;[(3S,4S,6S)-5-acetamido-6-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-3,4-dimethyloxan-2-yl]methyl acetate;N-[(2S,4R,5S)-4,5-dihydroxy-2-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESC=C(Nc1ccc(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2NC(C)=O)cc1)c1ccc(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2NC(C)=O)cc1.C=C(Nc1ccc(O[C@@H]2OC(COC(C)=O)[C@@H](C)[C@H](C)C2NC(C)=O)cc1)c1ccc(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2NC(C)=O)cc1.CC(=O)NC1C(OC2C(CO)OC(OC3CCCCC3)C(NC(C)=O)C2O)OC(CO)C(O)C1O.CC(=O)NC1[C@H](CC(=O)c2ccc(O[C@@H]3OC(CO)[C@@H](C)[C@H](O)C3C)cc2)OC(CO)[C@@H](O)[C@@H]1O.CC(=O)NC1[C@H](CC(=O)c2ccc(O[C@@H]3OC(CO)[C@@H](C)[C@H](O)C3C)cc2)OC(COC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C34H45N3O11.C30H39N3O12.C28H41NO9.C24H35NO10.C22H38N2O11/c1-17-18(2)29(36-20(4)39)33(48-28(17)16-44-22(6)41)45-26-13-9-24(10-14-26)35-19(3)23-7-11-25(12-8-23)46-34-30(37-21(5)40)32(43)31(42)27(15-38)47-34;1-14(17-4-8-19(9-5-17)42-29-23(32-15(2)36)27(40)25(38)21(12-34)44-29)31-18-6-10-20(11-7-18)43-30-24(33-16(3)37)28(41)26(39)22(13-35)45-30;1-14-15(2)26(29-18(5)31)23(37-25(14)13-35-19(6)32)11-22(33)20-7-9-21(10-8-20)36-28-17(4)27(34)16(3)24(12-30)38-28;1-11-18(9-26)35-24(12(2)21(11)30)33-15-6-4-14(5-7-15)16(29)8-17-20(25-13(3)28)23(32)22(31)19(10-27)34-17;1-10(27)23-15-18(30)17(29)13(8-25)33-22(15)35-20-14(9-26)34-21(16(19(20)31)24-11(2)28)32-12-6-4-3-5-7-12/h7-14,17-18,27-35,38,42-43H,3,15-16H2,1-2,4-6H3,(H,36,39)(H,37,40);4-11,21-31,34-35,38-41H,1,12-13H2,2-3H3,(H,32,36)(H,33,37);7-10,14-17,23-28,30,34H,11-13H2,1-6H3,(H,29,31);4-7,11-12,17-24,26-27,30-32H,8-10H2,1-3H3,(H,25,28);12-22,25-26,29-31H,3-9H2,1-2H3,(H,23,27)(H,24,28)/t17-,18-,27?,28?,29?,30?,31+,32+,33+,34+;21?,22?,23?,24?,25-,26-,27-,28-,29-,30-;14-,15-,16+,17?,23-,24?,25?,26?,27-,28+;11-,12?,17+,18?,19?,20?,21+,22-,23-,24-;/m0101./s1
InChIKeyWXEHQGVYGQIUOF-HHHUERAXSA-N
MW2845.12 g/mol
LogP-1.73
Rot. Bonds48

About [(3S,4S,6S)-5-acetamido-6-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenylamino]phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;N-[2-[5-acetamido-6-cyclohexyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2S,4R,5S)-2-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;[(3S,4S,6S)-5-acetamido-6-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-3,4-dimethyloxan-2-yl]methyl acetate;N-[(2S,4R,5S)-4,5-dihydroxy-2-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide

[(3S,4S,6S)-5-acetamido-6-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenylamino]phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;N-[2-[5-acetamido-6-cyclohexyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2S,4R,5S)-2-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;[(3S,4S,6S)-5-acetamido-6-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-3,4-dimethyloxan-2-yl]methyl acetate;N-[(2S,4R,5S)-4,5-dihydroxy-2-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 165092220) has the molecular formula C138H198N10O53 and a molecular weight of 2845.12 g/mol. Its IUPAC name is [(3S,4S,6S)-5-acetamido-6-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenylamino]phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;N-[2-[5-acetamido-6-cyclohexyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2S,4R,5S)-2-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;[(3S,4S,6S)-5-acetamido-6-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-3,4-dimethyloxan-2-yl]methyl acetate;N-[(2S,4R,5S)-4,5-dihydroxy-2-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound Name[(3S,4S,6S)-5-acetamido-6-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenylamino]phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;N-[2-[5-acetamido-6-cyclohexyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2S,4R,5S)-2-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;[(3S,4S,6S)-5-acetamido-6-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-3,4-dimethyloxan-2-yl]methyl acetate;N-[(2S,4R,5S)-4,5-dihydroxy-2-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID165092220
Molecular FormulaC138H198N10O53
Molecular Weight2845.12 g/mol
Exact Mass2843.31
IUPAC Name[(3S,4S,6S)-5-acetamido-6-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenylamino]phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;N-[2-[5-acetamido-6-cyclohexyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2S,4R,5S)-2-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;[(3S,4S,6S)-5-acetamido-6-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-3,4-dimethyloxan-2-yl]methyl acetate;N-[(2S,4R,5S)-4,5-dihydroxy-2-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESC=C(Nc1ccc(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2NC(C)=O)cc1)c1ccc(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2NC(C)=O)cc1.C=C(Nc1ccc(O[C@@H]2OC(COC(C)=O)[C@@H](C)[C@H](C)C2NC(C)=O)cc1)c1ccc(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2NC(C)=O)cc1.CC(=O)NC1C(OC2C(CO)OC(OC3CCCCC3)C(NC(C)=O)C2O)OC(CO)C(O)C1O.CC(=O)NC1[C@H](CC(=O)c2ccc(O[C@@H]3OC(CO)[C@@H](C)[C@H](O)C3C)cc2)OC(CO)[C@@H](O)[C@@H]1O.CC(=O)NC1[C@H](CC(=O)c2ccc(O[C@@H]3OC(CO)[C@@H](C)[C@H](O)C3C)cc2)OC(COC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C34H45N3O11.C30H39N3O12.C28H41NO9.C24H35NO10.C22H38N2O11/c1-17-18(2)29(36-20(4)39)33(48-28(17)16-44-22(6)41)45-26-13-9-24(10-14-26)35-19(3)23-7-11-25(12-8-23)46-34-30(37-21(5)40)32(43)31(42)27(15-38)47-34;1-14(17-4-8-19(9-5-17)42-29-23(32-15(2)36)27(40)25(38)21(12-34)44-29)31-18-6-10-20(11-7-18)43-30-24(33-16(3)37)28(41)26(39)22(13-35)45-30;1-14-15(2)26(29-18(5)31)23(37-25(14)13-35-19(6)32)11-22(33)20-7-9-21(10-8-20)36-28-17(4)27(34)16(3)24(12-30)38-28;1-11-18(9-26)35-24(12(2)21(11)30)33-15-6-4-14(5-7-15)16(29)8-17-20(25-13(3)28)23(32)22(31)19(10-27)34-17;1-10(27)23-15-18(30)17(29)13(8-25)33-22(15)35-20-14(9-26)34-21(16(19(20)31)24-11(2)28)32-12-6-4-3-5-7-12/h7-14,17-18,27-35,38,42-43H,3,15-16H2,1-2,4-6H3,(H,36,39)(H,37,40);4-11,21-31,34-35,38-41H,1,12-13H2,2-3H3,(H,32,36)(H,33,37);7-10,14-17,23-28,30,34H,11-13H2,1-6H3,(H,29,31);4-7,11-12,17-24,26-27,30-32H,8-10H2,1-3H3,(H,25,28);12-22,25-26,29-31H,3-9H2,1-2H3,(H,23,27)(H,24,28)/t17-,18-,27?,28?,29?,30?,31+,32+,33+,34+;21?,22?,23?,24?,25-,26-,27-,28-,29-,30-;14-,15-,16+,17?,23-,24?,25?,26?,27-,28+;11-,12?,17+,18?,19?,20?,21+,22-,23-,24-;/m0101./s1
InChIKeyWXEHQGVYGQIUOF-HHHUERAXSA-N
XLogP-1.73
TPSA934.57 Ų
H-Bond Donors31
H-Bond Acceptors55
Rotatable Bonds48
Heavy Atoms201
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002845.12
LogP ≤ 5-1.73
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1055

Analyze [(3S,4S,6S)-5-acetamido-6-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenylamino]phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;N-[2-[5-acetamido-6-cyclohexyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2S,4R,5S)-2-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;[(3S,4S,6S)-5-acetamido-6-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-3,4-dimethyloxan-2-yl]methyl acetate;N-[(2S,4R,5S)-4,5-dihydroxy-2-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide with MolForge

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Related Compounds

[(3S,6S)-5-acetamido-6-[4-[[4-[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]phenoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 153118687
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
N-[(2R,3R,4R,5R,6R)-2-cyclohexyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 6542729
N-[(2S,5S)-2-[(3R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 126969118
4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129408718
4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 174012693
N-[(3S)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153314272
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
N-[(2R,3S,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 70171476
N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 102174066
5-acetamido-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]oxane-2-carboxylic acid
CID 78171759

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-5-acetamido-6-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenylamino]phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;N-[2-[5-acetamido-6-cyclohexyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2S,4R,5S)-2-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;[(3S,4S,6S)-5-acetamido-6-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-3,4-dimethyloxan-2-yl]methyl acetate;N-[(2S,4R,5S)-4,5-dihydroxy-2-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of [(3S,4S,6S)-5-acetamido-6-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenylamino]phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;N-[2-[5-acetamido-6-cyclohexyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2S,4R,5S)-2-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;[(3S,4S,6S)-5-acetamido-6-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-3,4-dimethyloxan-2-yl]methyl acetate;N-[(2S,4R,5S)-4,5-dihydroxy-2-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 165092220) is [(3S,4S,6S)-5-acetamido-6-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenylamino]phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;N-[2-[5-acetamido-6-cyclohexyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2S,4R,5S)-2-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;[(3S,4S,6S)-5-acetamido-6-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-3,4-dimethyloxan-2-yl]methyl acetate;N-[(2S,4R,5S)-4,5-dihydroxy-2-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for [(3S,4S,6S)-5-acetamido-6-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenylamino]phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;N-[2-[5-acetamido-6-cyclohexyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2S,4R,5S)-2-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;[(3S,4S,6S)-5-acetamido-6-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-3,4-dimethyloxan-2-yl]methyl acetate;N-[(2S,4R,5S)-4,5-dihydroxy-2-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for [(3S,4S,6S)-5-acetamido-6-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenylamino]phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;N-[2-[5-acetamido-6-cyclohexyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2S,4R,5S)-2-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;[(3S,4S,6S)-5-acetamido-6-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-3,4-dimethyloxan-2-yl]methyl acetate;N-[(2S,4R,5S)-4,5-dihydroxy-2-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide is C=C(Nc1ccc(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2NC(C)=O)cc1)c1ccc(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2NC(C)=O)cc1.C=C(Nc1ccc(O[C@@H]2OC(COC(C)=O)[C@@H](C)[C@H](C)C2NC(C)=O)cc1)c1ccc(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2NC(C)=O)cc1.CC(=O)NC1C(OC2C(CO)OC(OC3CCCCC3)C(NC(C)=O)C2O)OC(CO)C(O)C1O.CC(=O)NC1[C@H](CC(=O)c2ccc(O[C@@H]3OC(CO)[C@@H](C)[C@H](O)C3C)cc2)OC(CO)[C@@H](O)[C@@H]1O.CC(=O)NC1[C@H](CC(=O)c2ccc(O[C@@H]3OC(CO)[C@@H](C)[C@H](O)C3C)cc2)OC(COC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(3S,4S,6S)-5-acetamido-6-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenylamino]phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;N-[2-[5-acetamido-6-cyclohexyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2S,4R,5S)-2-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;[(3S,4S,6S)-5-acetamido-6-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-3,4-dimethyloxan-2-yl]methyl acetate;N-[(2S,4R,5S)-4,5-dihydroxy-2-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is WXEHQGVYGQIUOF-HHHUERAXSA-N. The full InChI is InChI=1S/C34H45N3O11.C30H39N3O12.C28H41NO9.C24H35NO10.C22H38N2O11/c1-17-18(2)29(36-20(4)39)33(48-28(17)16-44-22(6)41)45-26-13-9-24(10-14-26)35-19(3)23-7-11-25(12-8-23)46-34-30(37-21(5)40)32(43)31(42)27(15-38)47-34;1-14(17-4-8-19(9-5-17)42-29-23(32-15(2)36)27(40)25(38)21(12-34)44-29)31-18-6-10-20(11-7-18)43-30-24(33-16(3)37)28(41)26(39)22(13-35)45-30;1-14-15(2)26(29-18(5)31)23(37-25(14)13-35-19(6)32)11-22(33)20-7-9-21(10-8-20)36-28-17(4)27(34)16(3)24(12-30)38-28;1-11-18(9-26)35-24(12(2)21(11)30)33-15-6-4-14(5-7-15)16(29)8-17-20(25-13(3)28)23(32)22(31)19(10-27)34-17;1-10(27)23-15-18(30)17(29)13(8-25)33-22(15)35-20-14(9-26)34-21(16(19(20)31)24-11(2)28)32-12-6-4-3-5-7-12/h7-14,17-18,27-35,38,42-43H,3,15-16H2,1-2,4-6H3,(H,36,39)(H,37,40);4-11,21-31,34-35,38-41H,1,12-13H2,2-3H3,(H,32,36)(H,33,37);7-10,14-17,23-28,30,34H,11-13H2,1-6H3,(H,29,31);4-7,11-12,17-24,26-27,30-32H,8-10H2,1-3H3,(H,25,28);12-22,25-26,29-31H,3-9H2,1-2H3,(H,23,27)(H,24,28)/t17-,18-,27?,28?,29?,30?,31+,32+,33+,34+;21?,22?,23?,24?,25-,26-,27-,28-,29-,30-;14-,15-,16+,17?,23-,24?,25?,26?,27-,28+;11-,12?,17+,18?,19?,20?,21+,22-,23-,24-;/m0101./s1.
What are the key properties of [(3S,4S,6S)-5-acetamido-6-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenylamino]phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;N-[2-[5-acetamido-6-cyclohexyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2S,4R,5S)-2-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;[(3S,4S,6S)-5-acetamido-6-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-3,4-dimethyloxan-2-yl]methyl acetate;N-[(2S,4R,5S)-4,5-dihydroxy-2-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide?
[(3S,4S,6S)-5-acetamido-6-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenylamino]phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;N-[2-[5-acetamido-6-cyclohexyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2S,4R,5S)-2-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;[(3S,4S,6S)-5-acetamido-6-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-3,4-dimethyloxan-2-yl]methyl acetate;N-[(2S,4R,5S)-4,5-dihydroxy-2-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 2845.12 g/mol, XLogP of -1.73, 48 rotatable bonds, 31 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-5-acetamido-6-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenylamino]phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;N-[2-[5-acetamido-6-cyclohexyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2S,4R,5S)-2-[4-[1-[4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;[(3S,4S,6S)-5-acetamido-6-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-3,4-dimethyloxan-2-yl]methyl acetate;N-[(2S,4R,5S)-4,5-dihydroxy-2-[2-[4-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxyphenyl]-2-oxoethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 165092220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).