(2R,3S,4R,5S,6S)-2-[2-[2-[4-[[2-azido-3-[[1-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol;(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[3-[[9,14,19,26,28,30,32,34-octakis[2-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-24-[3-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol

C176H253N39O84 — CID 166630366

IUPAC(2R,3S,4R,5S,6S)-2-[2-[2-[4-[[2-azido-3-[[1-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol;(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[3-[[9,14,19,26,28,30,32,34-octakis[2-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-24-[3-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](OCCOCCn2cc(COCC(COCc3cn(CCOCCO[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)nn3)N=[N+]=[N-])nn2)[C@@H](O)[C@H](O)[C@@H]1O.OC[C@H]1O[C@@H](OCc2cn(CCCOc3cc4c(OCCn5cc(CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)cc3Cc3cc(OCCn5cc(CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)c(cc3OCCn3cc(CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)Cc3cc(OCCn5cc(CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)c(cc3OCCn3cc(CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)Cc3cc(OCCn5cc(CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)c(cc3OCCn3cc(CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)Cc3cc(OCCCn5cc(CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)c(cc3OCCn3cc(CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)C4)nn2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C147H204N30O70.C29H49N9O14/c178-48-98-108(188)118(198)128(208)138(238-98)228-58-78-38-168(158-148-78)3-1-13-218-88-28-70-23-68-30-91(221-16-6-171-41-81(151-161-171)61-231-141-131(211)121(201)111(191)101(51-181)241-141)71(29-89(68)219-14-2-4-169-39-79(149-159-169)59-229-139-129(209)119(199)109(189)99(49-179)239-139)25-73-33-95(225-20-10-175-45-85(155-165-175)65-235-145-135(215)125(205)115(195)105(55-185)245-145)75(35-94(73)224-19-9-174-44-84(154-164-174)64-234-144-134(214)124(204)114(194)104(54-184)244-144)27-77-37-96(226-21-11-176-46-86(156-166-176)66-236-146-136(216)126(206)116(196)106(56-186)246-146)76(36-97(77)227-22-12-177-47-87(157-167-177)67-237-147-137(217)127(207)117(197)107(57-187)247-147)26-74-34-92(222-17-7-172-42-82(152-162-172)62-232-142-132(212)122(202)112(192)102(52-182)242-142)72(32-93(74)223-18-8-173-43-83(153-163-173)63-233-143-133(213)123(203)113(193)103(53-183)243-143)24-69(88)31-90(70)220-15-5-170-40-80(150-160-170)60-230-140-130(210)120(200)110(190)100(50-180)240-140;1-17-22(39)24(41)26(43)28(51-17)49-9-7-45-5-3-37-11-19(32-35-37)13-47-15-21(31-34-30)16-48-14-20-12-38(36-33-20)4-6-46-8-10-50-29-27(44)25(42)23(40)18(2)52-29/h28-47,98-147,178-217H,1-27,48-67H2;11-12,17-18,21-29,39-44H,3-10,13-16H2,1-2H3/t98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-;17-,18-,22+,23+,24+,25+,26-,27-,28+,29+/m10/s1
InChIKeyRYEZETLQYJMFRF-VTTVOPMBSA-N
MW4259.15 g/mol
LogP-24.39
Rot. Bonds105

About (2R,3S,4R,5S,6S)-2-[2-[2-[4-[[2-azido-3-[[1-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol;(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[3-[[9,14,19,26,28,30,32,34-octakis[2-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-24-[3-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol

(2R,3S,4R,5S,6S)-2-[2-[2-[4-[[2-azido-3-[[1-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol;(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[3-[[9,14,19,26,28,30,32,34-octakis[2-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-24-[3-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol (PubChem CID 166630366) has the molecular formula C176H253N39O84 and a molecular weight of 4259.15 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-2-[2-[2-[4-[[2-azido-3-[[1-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol;(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[3-[[9,14,19,26,28,30,32,34-octakis[2-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-24-[3-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6S)-2-[2-[2-[4-[[2-azido-3-[[1-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol;(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[3-[[9,14,19,26,28,30,32,34-octakis[2-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-24-[3-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
PubChem CID166630366
Molecular FormulaC176H253N39O84
Molecular Weight4259.15 g/mol
Exact Mass4256.67
IUPAC Name(2R,3S,4R,5S,6S)-2-[2-[2-[4-[[2-azido-3-[[1-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol;(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[3-[[9,14,19,26,28,30,32,34-octakis[2-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-24-[3-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](OCCOCCn2cc(COCC(COCc3cn(CCOCCO[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)nn3)N=[N+]=[N-])nn2)[C@@H](O)[C@H](O)[C@@H]1O.OC[C@H]1O[C@@H](OCc2cn(CCCOc3cc4c(OCCn5cc(CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)cc3Cc3cc(OCCn5cc(CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)c(cc3OCCn3cc(CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)Cc3cc(OCCn5cc(CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)c(cc3OCCn3cc(CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)Cc3cc(OCCn5cc(CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)c(cc3OCCn3cc(CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)Cc3cc(OCCCn5cc(CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)c(cc3OCCn3cc(CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)C4)nn2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C147H204N30O70.C29H49N9O14/c178-48-98-108(188)118(198)128(208)138(238-98)228-58-78-38-168(158-148-78)3-1-13-218-88-28-70-23-68-30-91(221-16-6-171-41-81(151-161-171)61-231-141-131(211)121(201)111(191)101(51-181)241-141)71(29-89(68)219-14-2-4-169-39-79(149-159-169)59-229-139-129(209)119(199)109(189)99(49-179)239-139)25-73-33-95(225-20-10-175-45-85(155-165-175)65-235-145-135(215)125(205)115(195)105(55-185)245-145)75(35-94(73)224-19-9-174-44-84(154-164-174)64-234-144-134(214)124(204)114(194)104(54-184)244-144)27-77-37-96(226-21-11-176-46-86(156-166-176)66-236-146-136(216)126(206)116(196)106(56-186)246-146)76(36-97(77)227-22-12-177-47-87(157-167-177)67-237-147-137(217)127(207)117(197)107(57-187)247-147)26-74-34-92(222-17-7-172-42-82(152-162-172)62-232-142-132(212)122(202)112(192)102(52-182)242-142)72(32-93(74)223-18-8-173-43-83(153-163-173)63-233-143-133(213)123(203)113(193)103(53-183)243-143)24-69(88)31-90(70)220-15-5-170-40-80(150-160-170)60-230-140-130(210)120(200)110(190)100(50-180)240-140;1-17-22(39)24(41)26(43)28(51-17)49-9-7-45-5-3-37-11-19(32-35-37)13-47-15-21(31-34-30)16-48-14-20-12-38(36-33-20)4-6-46-8-10-50-29-27(44)25(42)23(40)18(2)52-29/h28-47,98-147,178-217H,1-27,48-67H2;11-12,17-18,21-29,39-44H,3-10,13-16H2,1-2H3/t98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-;17-,18-,22+,23+,24+,25+,26-,27-,28+,29+/m10/s1
InChIKeyRYEZETLQYJMFRF-VTTVOPMBSA-N
XLogP-24.39
TPSA1698.60 Ų
H-Bond Donors46
H-Bond Acceptors121
Rotatable Bonds105
Heavy Atoms299
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004259.15
LogP ≤ 5-24.39
H-Bond Donors ≤ 546
H-Bond Acceptors ≤ 10121

Analyze (2R,3S,4R,5S,6S)-2-[2-[2-[4-[[2-azido-3-[[1-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol;(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[3-[[9,14,19,26,28,30,32,34-octakis[2-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-24-[3-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S)-2-[2-[2-[4-[[2-azido-3-[[1-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol;(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[3-[[9,14,19,26,28,30,32,34-octakis[2-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-24-[3-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6S)-2-[2-[2-[4-[[2-azido-3-[[1-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol;(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[3-[[9,14,19,26,28,30,32,34-octakis[2-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-24-[3-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol (CID 166630366) is (2R,3S,4R,5S,6S)-2-[2-[2-[4-[[2-azido-3-[[1-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol;(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[3-[[9,14,19,26,28,30,32,34-octakis[2-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-24-[3-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6S)-2-[2-[2-[4-[[2-azido-3-[[1-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol;(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[3-[[9,14,19,26,28,30,32,34-octakis[2-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-24-[3-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6S)-2-[2-[2-[4-[[2-azido-3-[[1-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol;(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[3-[[9,14,19,26,28,30,32,34-octakis[2-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-24-[3-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol is C[C@@H]1O[C@@H](OCCOCCn2cc(COCC(COCc3cn(CCOCCO[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)nn3)N=[N+]=[N-])nn2)[C@@H](O)[C@H](O)[C@@H]1O.OC[C@H]1O[C@@H](OCc2cn(CCCOc3cc4c(OCCn5cc(CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)cc3Cc3cc(OCCn5cc(CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)c(cc3OCCn3cc(CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)Cc3cc(OCCn5cc(CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)c(cc3OCCn3cc(CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)Cc3cc(OCCn5cc(CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)c(cc3OCCn3cc(CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)Cc3cc(OCCCn5cc(CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)c(cc3OCCn3cc(CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)C4)nn2)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6S)-2-[2-[2-[4-[[2-azido-3-[[1-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol;(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[3-[[9,14,19,26,28,30,32,34-octakis[2-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-24-[3-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol?
The InChIKey is RYEZETLQYJMFRF-VTTVOPMBSA-N. The full InChI is InChI=1S/C147H204N30O70.C29H49N9O14/c178-48-98-108(188)118(198)128(208)138(238-98)228-58-78-38-168(158-148-78)3-1-13-218-88-28-70-23-68-30-91(221-16-6-171-41-81(151-161-171)61-231-141-131(211)121(201)111(191)101(51-181)241-141)71(29-89(68)219-14-2-4-169-39-79(149-159-169)59-229-139-129(209)119(199)109(189)99(49-179)239-139)25-73-33-95(225-20-10-175-45-85(155-165-175)65-235-145-135(215)125(205)115(195)105(55-185)245-145)75(35-94(73)224-19-9-174-44-84(154-164-174)64-234-144-134(214)124(204)114(194)104(54-184)244-144)27-77-37-96(226-21-11-176-46-86(156-166-176)66-236-146-136(216)126(206)116(196)106(56-186)246-146)76(36-97(77)227-22-12-177-47-87(157-167-177)67-237-147-137(217)127(207)117(197)107(57-187)247-147)26-74-34-92(222-17-7-172-42-82(152-162-172)62-232-142-132(212)122(202)112(192)102(52-182)242-142)72(32-93(74)223-18-8-173-43-83(153-163-173)63-233-143-133(213)123(203)113(193)103(53-183)243-143)24-69(88)31-90(70)220-15-5-170-40-80(150-160-170)60-230-140-130(210)120(200)110(190)100(50-180)240-140;1-17-22(39)24(41)26(43)28(51-17)49-9-7-45-5-3-37-11-19(32-35-37)13-47-15-21(31-34-30)16-48-14-20-12-38(36-33-20)4-6-46-8-10-50-29-27(44)25(42)23(40)18(2)52-29/h28-47,98-147,178-217H,1-27,48-67H2;11-12,17-18,21-29,39-44H,3-10,13-16H2,1-2H3/t98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-;17-,18-,22+,23+,24+,25+,26-,27-,28+,29+/m10/s1.
What are the key properties of (2R,3S,4R,5S,6S)-2-[2-[2-[4-[[2-azido-3-[[1-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol;(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[3-[[9,14,19,26,28,30,32,34-octakis[2-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-24-[3-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol?
(2R,3S,4R,5S,6S)-2-[2-[2-[4-[[2-azido-3-[[1-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol;(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[3-[[9,14,19,26,28,30,32,34-octakis[2-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-24-[3-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 4259.15 g/mol, XLogP of -24.39, 105 rotatable bonds, 46 hydrogen bond donors, and 121 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6S)-2-[2-[2-[4-[[2-azido-3-[[1-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol;(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[3-[[9,14,19,26,28,30,32,34-octakis[2-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-24-[3-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 166630366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).