2-[1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,20,35-trimethyl-15,25,30-tris[(4-pyridin-2-yltriazol-1-yl)methyl]-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-5-yl]methyl]triazol-4-yl]pyridine

C84H114N16O28 — CID 102595611

IUPAC2-[1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,20,35-trimethyl-15,25,30-tris[(4-pyridin-2-yltriazol-1-yl)methyl]-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-5-yl]methyl]triazol-4-yl]pyridine
SMILESCO[C@@H]1[C@@H](OC)[C@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]1[C@@H](C)O2)O[C@@H]8Cn1cc(-c2ccccn2)nn1)O[C@@H]7C)O[C@@H]6Cn1cc(-c2ccccn2)nn1)O[C@@H]5Cn1cc(-c2ccccn2)nn1)O[C@@H]4C)O[C@@H]3Cn1cc(-c2ccccn2)nn1
InChIInChI=1S/C84H114N16O28/c1-42-57-64(101-4)71(108-11)78(115-42)125-60-53(38-97-34-49(89-93-97)45-26-18-22-30-85-45)119-82(75(112-15)67(60)104-7)123-58-43(2)117-80(73(110-13)65(58)102-5)127-62-55(40-99-36-51(91-95-99)47-28-20-24-32-87-47)121-84(77(114-17)69(62)106-9)128-63-56(41-100-37-52(92-96-100)48-29-21-25-33-88-48)120-83(76(113-16)70(63)107-10)124-59-44(3)116-79(72(109-12)66(59)103-6)126-61-54(118-81(122-57)74(111-14)68(61)105-8)39-98-35-50(90-94-98)46-27-19-23-31-86-46/h18-37,42-44,53-84H,38-41H2,1-17H3/t42-,43-,44-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1
InChIKeyNWWBBIJRQCWLRV-MZLCYUNFSA-N
MW1795.92 g/mol
LogP2.46
Rot. Bonds26

About 2-[1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,20,35-trimethyl-15,25,30-tris[(4-pyridin-2-yltriazol-1-yl)methyl]-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-5-yl]methyl]triazol-4-yl]pyridine

2-[1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,20,35-trimethyl-15,25,30-tris[(4-pyridin-2-yltriazol-1-yl)methyl]-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-5-yl]methyl]triazol-4-yl]pyridine (PubChem CID 102595611) has the molecular formula C84H114N16O28 and a molecular weight of 1795.92 g/mol. Its IUPAC name is 2-[1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,20,35-trimethyl-15,25,30-tris[(4-pyridin-2-yltriazol-1-yl)methyl]-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-5-yl]methyl]triazol-4-yl]pyridine.

Molecular Properties

Compound Name2-[1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,20,35-trimethyl-15,25,30-tris[(4-pyridin-2-yltriazol-1-yl)methyl]-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-5-yl]methyl]triazol-4-yl]pyridine
PubChem CID102595611
Molecular FormulaC84H114N16O28
Molecular Weight1795.92 g/mol
Exact Mass1794.80
IUPAC Name2-[1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,20,35-trimethyl-15,25,30-tris[(4-pyridin-2-yltriazol-1-yl)methyl]-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-5-yl]methyl]triazol-4-yl]pyridine
SMILESCO[C@@H]1[C@@H](OC)[C@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]1[C@@H](C)O2)O[C@@H]8Cn1cc(-c2ccccn2)nn1)O[C@@H]7C)O[C@@H]6Cn1cc(-c2ccccn2)nn1)O[C@@H]5Cn1cc(-c2ccccn2)nn1)O[C@@H]4C)O[C@@H]3Cn1cc(-c2ccccn2)nn1
InChIInChI=1S/C84H114N16O28/c1-42-57-64(101-4)71(108-11)78(115-42)125-60-53(38-97-34-49(89-93-97)45-26-18-22-30-85-45)119-82(75(112-15)67(60)104-7)123-58-43(2)117-80(73(110-13)65(58)102-5)127-62-55(40-99-36-51(91-95-99)47-28-20-24-32-87-47)121-84(77(114-17)69(62)106-9)128-63-56(41-100-37-52(92-96-100)48-29-21-25-33-88-48)120-83(76(113-16)70(63)107-10)124-59-44(3)116-79(72(109-12)66(59)103-6)126-61-54(118-81(122-57)74(111-14)68(61)105-8)39-98-35-50(90-94-98)46-27-19-23-31-86-46/h18-37,42-44,53-84H,38-41H2,1-17H3/t42-,43-,44-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1
InChIKeyNWWBBIJRQCWLRV-MZLCYUNFSA-N
XLogP2.46
TPSA432.84 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds26
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001795.92
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

Analyze 2-[1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,20,35-trimethyl-15,25,30-tris[(4-pyridin-2-yltriazol-1-yl)methyl]-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-5-yl]methyl]triazol-4-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,20,35-trimethyl-15,25,30-tris[(4-pyridin-2-yltriazol-1-yl)methyl]-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-5-yl]methyl]triazol-4-yl]pyridine?
The IUPAC name of 2-[1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,20,35-trimethyl-15,25,30-tris[(4-pyridin-2-yltriazol-1-yl)methyl]-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-5-yl]methyl]triazol-4-yl]pyridine (CID 102595611) is 2-[1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,20,35-trimethyl-15,25,30-tris[(4-pyridin-2-yltriazol-1-yl)methyl]-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-5-yl]methyl]triazol-4-yl]pyridine.
What is the SMILES notation for 2-[1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,20,35-trimethyl-15,25,30-tris[(4-pyridin-2-yltriazol-1-yl)methyl]-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-5-yl]methyl]triazol-4-yl]pyridine?
The canonical SMILES for 2-[1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,20,35-trimethyl-15,25,30-tris[(4-pyridin-2-yltriazol-1-yl)methyl]-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-5-yl]methyl]triazol-4-yl]pyridine is CO[C@@H]1[C@@H](OC)[C@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]1[C@@H](C)O2)O[C@@H]8Cn1cc(-c2ccccn2)nn1)O[C@@H]7C)O[C@@H]6Cn1cc(-c2ccccn2)nn1)O[C@@H]5Cn1cc(-c2ccccn2)nn1)O[C@@H]4C)O[C@@H]3Cn1cc(-c2ccccn2)nn1.
What is the InChIKey of 2-[1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,20,35-trimethyl-15,25,30-tris[(4-pyridin-2-yltriazol-1-yl)methyl]-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-5-yl]methyl]triazol-4-yl]pyridine?
The InChIKey is NWWBBIJRQCWLRV-MZLCYUNFSA-N. The full InChI is InChI=1S/C84H114N16O28/c1-42-57-64(101-4)71(108-11)78(115-42)125-60-53(38-97-34-49(89-93-97)45-26-18-22-30-85-45)119-82(75(112-15)67(60)104-7)123-58-43(2)117-80(73(110-13)65(58)102-5)127-62-55(40-99-36-51(91-95-99)47-28-20-24-32-87-47)121-84(77(114-17)69(62)106-9)128-63-56(41-100-37-52(92-96-100)48-29-21-25-33-88-48)120-83(76(113-16)70(63)107-10)124-59-44(3)116-79(72(109-12)66(59)103-6)126-61-54(118-81(122-57)74(111-14)68(61)105-8)39-98-35-50(90-94-98)46-27-19-23-31-86-46/h18-37,42-44,53-84H,38-41H2,1-17H3/t42-,43-,44-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1.
What are the key properties of 2-[1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,20,35-trimethyl-15,25,30-tris[(4-pyridin-2-yltriazol-1-yl)methyl]-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-5-yl]methyl]triazol-4-yl]pyridine?
2-[1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,20,35-trimethyl-15,25,30-tris[(4-pyridin-2-yltriazol-1-yl)methyl]-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-5-yl]methyl]triazol-4-yl]pyridine has a molecular weight of 1795.92 g/mol, XLogP of 2.46, 26 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,20,35-trimethyl-15,25,30-tris[(4-pyridin-2-yltriazol-1-yl)methyl]-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-5-yl]methyl]triazol-4-yl]pyridine is sourced from PubChem (CID 102595611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).