(2R,3R,4S,5R,6R)-2-[2-[2-[2-[4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C156H234N18O54 — CID 52916066

About (2R,3R,4S,5R,6R)-2-[2-[2-[2-[4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[2-[2-[2-[4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 52916066) has the molecular formula C156H234N18O54 and a molecular weight of 3225.66 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[2-[2-[2-[4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-[2-[2-[2-[4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 52916066
• Molecular Formula: C156H234N18O54
• Molecular Weight: 3225.66 g/mol
• Exact Mass: 3223.61
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[2-[2-[2-[4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)(C)c1cc2c(OCc3cn(CCOCCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)C2
• InChI: InChI=1S/C156H234N18O54/c1-151(2,3)103-61-91-55-93-63-104(152(4,5)6)65-95(140(93)218-86-110-74-170(164-158-110)20-26-200-32-38-206-44-50-212-146-134(194)128(188)122(182)116(80-176)224-146)57-97-67-106(154(10,11)12)69-99(142(97)220-88-112-76-172(166-160-112)22-28-202-34-40-208-46-52-214-148-136(196)130(190)124(184)118(82-178)226-148)59-101-71-108(156(16,17)18)72-102(144(101)222-90-114-78-174(168-162-114)24-30-204-36-42-210-48-54-216-150-138(198)132(192)126(186)120(84-180)228-150)60-100-70-107(155(13,14)15)68-98(143(100)221-89-113-77-173(167-161-113)23-29-203-35-41-209-47-53-215-149-137(197)131(191)125(185)119(83-179)227-149)58-96-66-105(153(7,8)9)64-94(141(96)219-87-111-75-171(165-159-111)21-27-201-33-39-207-45-51-213-147-135(195)129(189)123(183)117(81-177)225-147)56-92(62-103)139(91)217-85-109-73-169(163-157-109)19-25-199-31-37-205-43-49-211-145-133(193)127(187)121(181)115(79-175)223-145/h61-78,115-138,145-150,175-198H,19-60,79-90H2,1-18H3/t115-,116-,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133-,134-,135-,136-,137-,138-,145-,146-,147-,148-,149-,150-/m1/s1
• InChIKey: MLHSUPJZBORASQ-BEQWTXLBSA-N
• XLogP: -0.55
• TPSA: 946.68 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 72
• Rotatable Bonds: 84
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3225.66
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	72

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[2-[2-[2-[4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-[2-[2-[2-[4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 52916066) is (2R,3R,4S,5R,6R)-2-[2-[2-[2-[4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[2-[2-[2-[4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R,6R)-2-[2-[2-[2-[4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(C)c1cc2c(OCc3cn(CCOCCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)C2.

What is the InChIKey of (2R,3R,4S,5R,6R)-2-[2-[2-[2-[4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is MLHSUPJZBORASQ-BEQWTXLBSA-N. The full InChI is InChI=1S/C156H234N18O54/c1-151(2,3)103-61-91-55-93-63-104(152(4,5)6)65-95(140(93)218-86-110-74-170(164-158-110)20-26-200-32-38-206-44-50-212-146-134(194)128(188)122(182)116(80-176)224-146)57-97-67-106(154(10,11)12)69-99(142(97)220-88-112-76-172(166-160-112)22-28-202-34-40-208-46-52-214-148-136(196)130(190)124(184)118(82-178)226-148)59-101-71-108(156(16,17)18)72-102(144(101)222-90-114-78-174(168-162-114)24-30-204-36-42-210-48-54-216-150-138(198)132(192)126(186)120(84-180)228-150)60-100-70-107(155(13,14)15)68-98(143(100)221-89-113-77-173(167-161-113)23-29-203-35-41-209-47-53-215-149-137(197)131(191)125(185)119(83-179)227-149)58-96-66-105(153(7,8)9)64-94(141(96)219-87-111-75-171(165-159-111)21-27-201-33-39-207-45-51-213-147-135(195)129(189)123(183)117(81-177)225-147)56-92(62-103)139(91)217-85-109-73-169(163-157-109)19-25-199-31-37-205-43-49-211-145-133(193)127(187)121(181)115(79-175)223-145/h61-78,115-138,145-150,175-198H,19-60,79-90H2,1-18H3/t115-,116-,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133-,134-,135-,136-,137-,138-,145-,146-,147-,148-,149-,150-/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-2-[2-[2-[2-[4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5R,6R)-2-[2-[2-[2-[4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 3225.66 g/mol, XLogP of -0.55, 84 rotatable bonds, 24 hydrogen bond donors, and 72 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-[2-[2-[2-[4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 52916066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).