2-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1S,2R,6S,7R)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

C143H177N15O18 — CID 158033824

IUPAC2-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1S,2R,6S,7R)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
SMILESC#Cc1cnc(C(=O)Cc2ccc(C3C[C@@]4(C)O[C@@](C)(C3)[C@@H]3OC(C)(C)O[C@@H]34)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3C[C@@]4(C)O[C@@](C)(C3)[C@H](O)[C@@H]4O)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3C[C@@]4(C)O[C@@](C)(C3)[C@H](O)[C@@H]4O)nc2C2=CCCCC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3C[C@](C)(CO)O[C@](C)(CO)C3)nc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C3CC(C)(C)OC(C)(C)C3)nc2C2=CCCCC2)[nH]1
InChIInChI=1S/C32H39N3O4.C29H35N3O4.C29H37N3O4.C27H31N3O4.C26H35N3O2/c1-8-22-18-33-28(34-22)24(36)15-20-9-10-23(35-25(20)19-11-13-29(2,3)14-12-19)21-16-31(6)26-27(32(7,17-21)39-31)38-30(4,5)37-26;1-6-20-16-30-26(31-20)22(33)13-18-7-8-21(32-23(18)17-9-11-27(2,3)12-10-17)19-14-28(4)24(34)25(35)29(5,15-19)36-28;1-6-22-16-30-26(31-22)24(35)13-20-7-8-23(32-25(20)19-9-11-27(2,3)12-10-19)21-14-28(4,17-33)36-29(5,15-21)18-34;1-4-19-15-28-25(29-19)21(31)12-17-10-11-20(30-22(17)16-8-6-5-7-9-16)18-13-26(2)23(32)24(33)27(3,14-18)34-26;1-17-16-27-24(28-17)22(30)13-19-11-12-21(29-23(19)18-9-7-6-8-10-18)20-14-25(2,3)31-26(4,5)15-20/h1,9-11,18,21,26-27H,12-17H2,2-7H3,(H,33,34);1,7-9,16,19,24-25,34-35H,10-15H2,2-5H3,(H,30,31);1,7-9,16,21,33-34H,10-15,17-18H2,2-5H3,(H,30,31);1,8,10-11,15,18,23-24,32-33H,5-7,9,12-14H2,2-3H3,(H,28,29);9,11-12,16,20H,6-8,10,13-15H2,1-5H3,(H,27,28)/t21?,26-,27+,31+,32-;19?,24-,25+,28+,29-;21?,28-,29+;18?,23-,24+,26+,27-;
InChIKeyFHMRWZXBQICQRK-ZGVSHUMRSA-N
MW2394.08 g/mol
LogP23.17
Rot. Bonds27

About 2-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1S,2R,6S,7R)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

2-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1S,2R,6S,7R)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (PubChem CID 158033824) has the molecular formula C143H177N15O18 and a molecular weight of 2394.08 g/mol. Its IUPAC name is 2-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1S,2R,6S,7R)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1S,2R,6S,7R)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
PubChem CID158033824
Molecular FormulaC143H177N15O18
Molecular Weight2394.08 g/mol
Exact Mass2392.34
IUPAC Name2-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1S,2R,6S,7R)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
SMILESC#Cc1cnc(C(=O)Cc2ccc(C3C[C@@]4(C)O[C@@](C)(C3)[C@@H]3OC(C)(C)O[C@@H]34)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3C[C@@]4(C)O[C@@](C)(C3)[C@H](O)[C@@H]4O)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3C[C@@]4(C)O[C@@](C)(C3)[C@H](O)[C@@H]4O)nc2C2=CCCCC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3C[C@](C)(CO)O[C@](C)(CO)C3)nc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C3CC(C)(C)OC(C)(C)C3)nc2C2=CCCCC2)[nH]1
InChIInChI=1S/C32H39N3O4.C29H35N3O4.C29H37N3O4.C27H31N3O4.C26H35N3O2/c1-8-22-18-33-28(34-22)24(36)15-20-9-10-23(35-25(20)19-11-13-29(2,3)14-12-19)21-16-31(6)26-27(32(7,17-21)39-31)38-30(4,5)37-26;1-6-20-16-30-26(31-20)22(33)13-18-7-8-21(32-23(18)17-9-11-27(2,3)12-10-17)19-14-28(4)24(34)25(35)29(5,15-19)36-28;1-6-22-16-30-26(31-22)24(35)13-20-7-8-23(32-25(20)19-9-11-27(2,3)12-10-19)21-14-28(4,17-33)36-29(5,15-21)18-34;1-4-19-15-28-25(29-19)21(31)12-17-10-11-20(30-22(17)16-8-6-5-7-9-16)18-13-26(2)23(32)24(33)27(3,14-18)34-26;1-17-16-27-24(28-17)22(30)13-19-11-12-21(29-23(19)18-9-7-6-8-10-18)20-14-25(2,3)31-26(4,5)15-20/h1,9-11,18,21,26-27H,12-17H2,2-7H3,(H,33,34);1,7-9,16,19,24-25,34-35H,10-15H2,2-5H3,(H,30,31);1,7-9,16,21,33-34H,10-15,17-18H2,2-5H3,(H,30,31);1,8,10-11,15,18,23-24,32-33H,5-7,9,12-14H2,2-3H3,(H,28,29);9,11-12,16,20H,6-8,10,13-15H2,1-5H3,(H,27,28)/t21?,26-,27+,31+,32-;19?,24-,25+,28+,29-;21?,28-,29+;18?,23-,24+,26+,27-;
InChIKeyFHMRWZXBQICQRK-ZGVSHUMRSA-N
XLogP23.17
TPSA479.19 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002394.08
LogP ≤ 523.17
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 2-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1S,2R,6S,7R)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
CID 158392663
N-[2-(cyclohexen-1-yl)-6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-5-methyl-1H-imidazole-2-carboxamide;N-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1S,2R,6S,7R)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide
CID 158848494
2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;methane
CID 159173323
bis(2-[4-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone);2-[4-[(1S,5R,6S,7R)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
CID 161619175
2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;methane
CID 162084571
2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile
CID 162193932
2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
CID 158033827
2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
CID 158033829

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1S,2R,6S,7R)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?
The IUPAC name of 2-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1S,2R,6S,7R)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (CID 158033824) is 2-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1S,2R,6S,7R)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.
What is the SMILES notation for 2-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1S,2R,6S,7R)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?
The canonical SMILES for 2-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1S,2R,6S,7R)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is C#Cc1cnc(C(=O)Cc2ccc(C3C[C@@]4(C)O[C@@](C)(C3)[C@@H]3OC(C)(C)O[C@@H]34)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3C[C@@]4(C)O[C@@](C)(C3)[C@H](O)[C@@H]4O)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3C[C@@]4(C)O[C@@](C)(C3)[C@H](O)[C@@H]4O)nc2C2=CCCCC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3C[C@](C)(CO)O[C@](C)(CO)C3)nc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C3CC(C)(C)OC(C)(C)C3)nc2C2=CCCCC2)[nH]1.
What is the InChIKey of 2-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1S,2R,6S,7R)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?
The InChIKey is FHMRWZXBQICQRK-ZGVSHUMRSA-N. The full InChI is InChI=1S/C32H39N3O4.C29H35N3O4.C29H37N3O4.C27H31N3O4.C26H35N3O2/c1-8-22-18-33-28(34-22)24(36)15-20-9-10-23(35-25(20)19-11-13-29(2,3)14-12-19)21-16-31(6)26-27(32(7,17-21)39-31)38-30(4,5)37-26;1-6-20-16-30-26(31-20)22(33)13-18-7-8-21(32-23(18)17-9-11-27(2,3)12-10-17)19-14-28(4)24(34)25(35)29(5,15-19)36-28;1-6-22-16-30-26(31-22)24(35)13-20-7-8-23(32-25(20)19-9-11-27(2,3)12-10-19)21-14-28(4,17-33)36-29(5,15-21)18-34;1-4-19-15-28-25(29-19)21(31)12-17-10-11-20(30-22(17)16-8-6-5-7-9-16)18-13-26(2)23(32)24(33)27(3,14-18)34-26;1-17-16-27-24(28-17)22(30)13-19-11-12-21(29-23(19)18-9-7-6-8-10-18)20-14-25(2,3)31-26(4,5)15-20/h1,9-11,18,21,26-27H,12-17H2,2-7H3,(H,33,34);1,7-9,16,19,24-25,34-35H,10-15H2,2-5H3,(H,30,31);1,7-9,16,21,33-34H,10-15,17-18H2,2-5H3,(H,30,31);1,8,10-11,15,18,23-24,32-33H,5-7,9,12-14H2,2-3H3,(H,28,29);9,11-12,16,20H,6-8,10,13-15H2,1-5H3,(H,27,28)/t21?,26-,27+,31+,32-;19?,24-,25+,28+,29-;21?,28-,29+;18?,23-,24+,26+,27-;.
What are the key properties of 2-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1S,2R,6S,7R)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?
2-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1S,2R,6S,7R)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone has a molecular weight of 2394.08 g/mol, XLogP of 23.17, 27 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1S,2R,6S,7R)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 158033824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).