(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,4S,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-4-[(2R,3S,5R)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;bis(6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide);methane

C137H224N12O75S2 — CID 159345754

IUPAC(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,4S,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-4-[(2R,3S,5R)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;bis(6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide);methane
SMILESC.CNC(=O)CCCCCN1C(=O)C=CC1=O.CNC(=O)CCCCCN1C(=O)C=CC1=O.CNC(=O)CCCCN1C(=O)CC(SCCC(=O)NCCO[C@@H]2OC(CO)[C@H](O)C(O[C@@H]3OC(CO[C@]4(C(=O)O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O4)[C@@H](O)C(O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)C(O)[C@@H]5C)C(O)[C@@H]4O)[C@@H]3NC(C)=O)[C@@H]2O)C1=O.CNC(=O)CCCCN1C(=O)CC(SCCC(=O)NCCO[C@@H]2OC(CO)[C@H](O)C(O[C@@H]3OC(CO[C@]4(C(=O)O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O4)[C@@H](O)C(O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)C(O)[C@@H]5C)[C@H](O[C@@]5(C(=O)O)C[C@H](O)[C@H](C)C([C@H](O)[C@H](O)CO)O5)C4O)[C@@H]3NC(C)=O)[C@@H]2O)C1=O
InChIInChI=1S/C62H102N4O38S.C52H86N4O31S.2C11H16N2O3.CH4/c1-23-27(73)15-61(59(89)90,102-48(23)41(81)29(75)17-67)94-22-34-45(85)51(100-58-47(87)53(50(33(21-71)97-58)99-55-25(3)40(80)43(83)31(19-69)95-55)104-62(60(91)92)16-28(74)24(2)49(103-62)42(82)30(76)18-68)39(65-26(4)72)56(98-34)101-52-44(84)32(20-70)96-57(46(52)86)93-12-10-64-37(78)9-13-105-35-14-38(79)66(54(35)88)11-7-6-8-36(77)63-5;1-20-23(62)14-52(51(76)77,87-42(20)35(68)24(63)15-57)79-19-28-38(71)44(85-50-40(73)39(72)43(27(18-60)82-50)84-47-21(2)34(67)36(69)25(16-58)80-47)33(55-22(3)61)48(83-28)86-45-37(70)26(17-59)81-49(41(45)74)78-11-9-54-31(65)8-12-88-29-13-32(66)56(46(29)75)10-6-5-7-30(64)53-4;2*1-12-9(14)5-3-2-4-8-13-10(15)6-7-11(13)16;/h23-25,27-35,39-53,55-58,67-71,73-76,80-87H,6-22H2,1-5H3,(H,63,77)(H,64,78)(H,65,72)(H,89,90)(H,91,92);20-21,23-29,33-45,47-50,57-60,62-63,67-74H,5-19H2,1-4H3,(H,53,64)(H,54,65)(H,55,61)(H,76,77);2*6-7H,2-5,8H2,1H3,(H,12,14);1H4/t23-,24+,25+,27-,28+,29-,30-,31?,32?,33?,34?,35?,39+,40?,41-,42-,43+,44+,45-,46+,47?,48?,49?,50+,51?,52?,53-,55+,56+,57-,58+,61-,62-;20-,21+,23-,24-,25?,26?,27?,28?,29?,33+,34?,35-,36+,37+,38-,39?,40+,41+,42?,43+,44?,45?,47+,48+,49-,50+,52-;;;/m11.../s1
InChIKeyLGRYFQSRHHVENS-YFLZFZDLSA-N
MW3303.44 g/mol
LogP-20.06
Rot. Bonds78

About (2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,4S,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-4-[(2R,3S,5R)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;bis(6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide);methane

(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,4S,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-4-[(2R,3S,5R)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;bis(6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide);methane (PubChem CID 159345754) has the molecular formula C137H224N12O75S2 and a molecular weight of 3303.44 g/mol. Its IUPAC name is (2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,4S,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-4-[(2R,3S,5R)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;bis(6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide);methane.

Molecular Properties

Compound Name(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,4S,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-4-[(2R,3S,5R)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;bis(6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide);methane
PubChem CID159345754
Molecular FormulaC137H224N12O75S2
Molecular Weight3303.44 g/mol
Exact Mass3301.35
IUPAC Name(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,4S,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-4-[(2R,3S,5R)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;bis(6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide);methane
SMILESC.CNC(=O)CCCCCN1C(=O)C=CC1=O.CNC(=O)CCCCCN1C(=O)C=CC1=O.CNC(=O)CCCCN1C(=O)CC(SCCC(=O)NCCO[C@@H]2OC(CO)[C@H](O)C(O[C@@H]3OC(CO[C@]4(C(=O)O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O4)[C@@H](O)C(O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)C(O)[C@@H]5C)C(O)[C@@H]4O)[C@@H]3NC(C)=O)[C@@H]2O)C1=O.CNC(=O)CCCCN1C(=O)CC(SCCC(=O)NCCO[C@@H]2OC(CO)[C@H](O)C(O[C@@H]3OC(CO[C@]4(C(=O)O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O4)[C@@H](O)C(O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)C(O)[C@@H]5C)[C@H](O[C@@]5(C(=O)O)C[C@H](O)[C@H](C)C([C@H](O)[C@H](O)CO)O5)C4O)[C@@H]3NC(C)=O)[C@@H]2O)C1=O
InChIInChI=1S/C62H102N4O38S.C52H86N4O31S.2C11H16N2O3.CH4/c1-23-27(73)15-61(59(89)90,102-48(23)41(81)29(75)17-67)94-22-34-45(85)51(100-58-47(87)53(50(33(21-71)97-58)99-55-25(3)40(80)43(83)31(19-69)95-55)104-62(60(91)92)16-28(74)24(2)49(103-62)42(82)30(76)18-68)39(65-26(4)72)56(98-34)101-52-44(84)32(20-70)96-57(46(52)86)93-12-10-64-37(78)9-13-105-35-14-38(79)66(54(35)88)11-7-6-8-36(77)63-5;1-20-23(62)14-52(51(76)77,87-42(20)35(68)24(63)15-57)79-19-28-38(71)44(85-50-40(73)39(72)43(27(18-60)82-50)84-47-21(2)34(67)36(69)25(16-58)80-47)33(55-22(3)61)48(83-28)86-45-37(70)26(17-59)81-49(41(45)74)78-11-9-54-31(65)8-12-88-29-13-32(66)56(46(29)75)10-6-5-7-30(64)53-4;2*1-12-9(14)5-3-2-4-8-13-10(15)6-7-11(13)16;/h23-25,27-35,39-53,55-58,67-71,73-76,80-87H,6-22H2,1-5H3,(H,63,77)(H,64,78)(H,65,72)(H,89,90)(H,91,92);20-21,23-29,33-45,47-50,57-60,62-63,67-74H,5-19H2,1-4H3,(H,53,64)(H,54,65)(H,55,61)(H,76,77);2*6-7H,2-5,8H2,1H3,(H,12,14);1H4/t23-,24+,25+,27-,28+,29-,30-,31?,32?,33?,34?,35?,39+,40?,41-,42-,43+,44+,45-,46+,47?,48?,49?,50+,51?,52?,53-,55+,56+,57-,58+,61-,62-;20-,21+,23-,24-,25?,26?,27?,28?,29?,33+,34?,35-,36+,37+,38-,39?,40+,41+,42?,43+,44?,45?,47+,48+,49-,50+,52-;;;/m11.../s1
InChIKeyLGRYFQSRHHVENS-YFLZFZDLSA-N
XLogP-20.06
TPSA1324.41 Ų
H-Bond Donors42
H-Bond Acceptors74
Rotatable Bonds78
Heavy Atoms226
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003303.44
LogP ≤ 5-20.06
H-Bond Donors ≤ 542
H-Bond Acceptors ≤ 1074

Analyze (2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,4S,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-4-[(2R,3S,5R)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;bis(6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide);methane with MolForge

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Launch Full Analysis

Related Compounds

(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-4-[(2R,3S,5S)-5-[(2S,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,4S,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4S,5S)-2-[(2R,3S,5S)-2-[(2S,3S,5S)-3-acetamido-2-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;bis(6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide)
CID 159756427
(2R,4R,5R)-2-[[(3S,4R,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,4S,5S)-3,5-dihydroxy-2-[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-6-[5-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 121459042
(2S,5R,6R)-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6S)-4-[(2S,5R,6R)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 162038109
(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(2R,5S)-2-[(2S,4S,5R)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6R)-5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 161497608
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 124708467
(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91862018
(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(2R,5S,6S)-2-[(2S,4S,5R)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6R)-5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,4S,5R)-3,5-dihydroxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 159392834
(2R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(2R,5S)-2-[(2S,4S,5R)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6R)-5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,4S,5R)-3,5-dihydroxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 160950317
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R,6S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-4-[(2R,4R,5S,6S)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5S,6R)-2-(5-aminopentoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 121452854
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R,6S)-5-acetamido-4-[(2R,3R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91852569
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91860287
(2R,4R,5R)-5-[3-[4-[1-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-6-formyloxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylamino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoylamino]-2-oxopropyl]-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 146785044

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,4S,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-4-[(2R,3S,5R)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;bis(6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide);methane?
The IUPAC name of (2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,4S,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-4-[(2R,3S,5R)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;bis(6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide);methane (CID 159345754) is (2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,4S,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-4-[(2R,3S,5R)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;bis(6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide);methane.
What is the SMILES notation for (2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,4S,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-4-[(2R,3S,5R)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;bis(6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide);methane?
The canonical SMILES for (2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,4S,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-4-[(2R,3S,5R)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;bis(6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide);methane is C.CNC(=O)CCCCCN1C(=O)C=CC1=O.CNC(=O)CCCCCN1C(=O)C=CC1=O.CNC(=O)CCCCN1C(=O)CC(SCCC(=O)NCCO[C@@H]2OC(CO)[C@H](O)C(O[C@@H]3OC(CO[C@]4(C(=O)O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O4)[C@@H](O)C(O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)C(O)[C@@H]5C)C(O)[C@@H]4O)[C@@H]3NC(C)=O)[C@@H]2O)C1=O.CNC(=O)CCCCN1C(=O)CC(SCCC(=O)NCCO[C@@H]2OC(CO)[C@H](O)C(O[C@@H]3OC(CO[C@]4(C(=O)O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O4)[C@@H](O)C(O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)C(O)[C@@H]5C)[C@H](O[C@@]5(C(=O)O)C[C@H](O)[C@H](C)C([C@H](O)[C@H](O)CO)O5)C4O)[C@@H]3NC(C)=O)[C@@H]2O)C1=O.
What is the InChIKey of (2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,4S,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-4-[(2R,3S,5R)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;bis(6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide);methane?
The InChIKey is LGRYFQSRHHVENS-YFLZFZDLSA-N. The full InChI is InChI=1S/C62H102N4O38S.C52H86N4O31S.2C11H16N2O3.CH4/c1-23-27(73)15-61(59(89)90,102-48(23)41(81)29(75)17-67)94-22-34-45(85)51(100-58-47(87)53(50(33(21-71)97-58)99-55-25(3)40(80)43(83)31(19-69)95-55)104-62(60(91)92)16-28(74)24(2)49(103-62)42(82)30(76)18-68)39(65-26(4)72)56(98-34)101-52-44(84)32(20-70)96-57(46(52)86)93-12-10-64-37(78)9-13-105-35-14-38(79)66(54(35)88)11-7-6-8-36(77)63-5;1-20-23(62)14-52(51(76)77,87-42(20)35(68)24(63)15-57)79-19-28-38(71)44(85-50-40(73)39(72)43(27(18-60)82-50)84-47-21(2)34(67)36(69)25(16-58)80-47)33(55-22(3)61)48(83-28)86-45-37(70)26(17-59)81-49(41(45)74)78-11-9-54-31(65)8-12-88-29-13-32(66)56(46(29)75)10-6-5-7-30(64)53-4;2*1-12-9(14)5-3-2-4-8-13-10(15)6-7-11(13)16;/h23-25,27-35,39-53,55-58,67-71,73-76,80-87H,6-22H2,1-5H3,(H,63,77)(H,64,78)(H,65,72)(H,89,90)(H,91,92);20-21,23-29,33-45,47-50,57-60,62-63,67-74H,5-19H2,1-4H3,(H,53,64)(H,54,65)(H,55,61)(H,76,77);2*6-7H,2-5,8H2,1H3,(H,12,14);1H4/t23-,24+,25+,27-,28+,29-,30-,31?,32?,33?,34?,35?,39+,40?,41-,42-,43+,44+,45-,46+,47?,48?,49?,50+,51?,52?,53-,55+,56+,57-,58+,61-,62-;20-,21+,23-,24-,25?,26?,27?,28?,29?,33+,34?,35-,36+,37+,38-,39?,40+,41+,42?,43+,44?,45?,47+,48+,49-,50+,52-;;;/m11.../s1.
What are the key properties of (2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,4S,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-4-[(2R,3S,5R)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;bis(6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide);methane?
(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,4S,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-4-[(2R,3S,5R)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;bis(6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide);methane has a molecular weight of 3303.44 g/mol, XLogP of -20.06, 78 rotatable bonds, 42 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-4-[(2R,4R,5S)-4-[(2R,4S,5S)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4R,5R)-2-[[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[3-[1-[5-(methylamino)-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethoxy]oxan-4-yl]oxy-4-[(2R,3S,5R)-5-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;bis(6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide);methane is sourced from PubChem (CID 159345754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).