2-[4-[[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-2-(3-methylbut-2-enyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone

C54H60N6O10 — CID 166463975

IUPAC2-[4-[[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-2-(3-methylbut-2-enyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2cc(COc3cc(/C=C/c4cc5c(c(OC)c4)O[C@]4(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]4C5)cc(OCc4cn(CC(=O)c5ccc(OC)cc5)nn4)c3CC=C(C)C)nn2)cc1
InChIInChI=1S/C54H60N6O10/c1-33(2)9-20-43-47(68-31-39-27-59(57-55-39)29-45(62)36-12-16-41(65-6)17-13-36)22-35(23-48(43)69-32-40-28-60(58-56-40)30-46(63)37-14-18-42(66-7)19-15-37)11-10-34-21-38-25-50-53(3,4)52(64)44(61)26-54(50,5)70-51(38)49(24-34)67-8/h9-19,21-24,27-28,44,50,52,61,64H,20,25-26,29-32H2,1-8H3/b11-10+/t44-,50-,52-,54-/m1/s1
InChIKeyMTHQZMNPGUDQPR-FQAARFMBSA-N
MW953.11 g/mol
LogP7.96
Rot. Bonds19

About 2-[4-[[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-2-(3-methylbut-2-enyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone

2-[4-[[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-2-(3-methylbut-2-enyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone (PubChem CID 166463975) has the molecular formula C54H60N6O10 and a molecular weight of 953.11 g/mol. Its IUPAC name is 2-[4-[[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-2-(3-methylbut-2-enyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-2-(3-methylbut-2-enyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone
PubChem CID166463975
Molecular FormulaC54H60N6O10
Molecular Weight953.11 g/mol
Exact Mass952.44
IUPAC Name2-[4-[[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-2-(3-methylbut-2-enyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2cc(COc3cc(/C=C/c4cc5c(c(OC)c4)O[C@]4(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]4C5)cc(OCc4cn(CC(=O)c5ccc(OC)cc5)nn4)c3CC=C(C)C)nn2)cc1
InChIInChI=1S/C54H60N6O10/c1-33(2)9-20-43-47(68-31-39-27-59(57-55-39)29-45(62)36-12-16-41(65-6)17-13-36)22-35(23-48(43)69-32-40-28-60(58-56-40)30-46(63)37-14-18-42(66-7)19-15-37)11-10-34-21-38-25-50-53(3,4)52(64)44(61)26-54(50,5)70-51(38)49(24-34)67-8/h9-19,21-24,27-28,44,50,52,61,64H,20,25-26,29-32H2,1-8H3/b11-10+/t44-,50-,52-,54-/m1/s1
InChIKeyMTHQZMNPGUDQPR-FQAARFMBSA-N
XLogP7.96
TPSA191.40 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.11
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[4-[[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-2-(3-methylbut-2-enyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

(2R,4aR,9aR)-7-[(E)-2-[3-[2-[[1-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-5-hydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
CID 166463956
[(Z)-3-[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-2-hydrazinylprop-1-enyl]-benzylazanide
CID 166463930
(2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol
CID 44601440
2-[4-[[4-(3-hydroxybut-1-ynyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone
CID 172991397
(7R,8aR,10aR)-2-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-7-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthene-4-carbaldehyde
CID 57402352
[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate
CID 171356339
2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 100830453
(2R,4aR,9aR)-5-bromo-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
CID 57397153
(2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
CID 90670094
1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(4-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
CID 122194394
4-[2-[3,5-dimethoxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]phenol
CID 78200712
7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one
CID 53240183

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-2-(3-methylbut-2-enyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[4-[[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-2-(3-methylbut-2-enyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone (CID 166463975) is 2-[4-[[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-2-(3-methylbut-2-enyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[4-[[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-2-(3-methylbut-2-enyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[4-[[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-2-(3-methylbut-2-enyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)Cn2cc(COc3cc(/C=C/c4cc5c(c(OC)c4)O[C@]4(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]4C5)cc(OCc4cn(CC(=O)c5ccc(OC)cc5)nn4)c3CC=C(C)C)nn2)cc1.
What is the InChIKey of 2-[4-[[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-2-(3-methylbut-2-enyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is MTHQZMNPGUDQPR-FQAARFMBSA-N. The full InChI is InChI=1S/C54H60N6O10/c1-33(2)9-20-43-47(68-31-39-27-59(57-55-39)29-45(62)36-12-16-41(65-6)17-13-36)22-35(23-48(43)69-32-40-28-60(58-56-40)30-46(63)37-14-18-42(66-7)19-15-37)11-10-34-21-38-25-50-53(3,4)52(64)44(61)26-54(50,5)70-51(38)49(24-34)67-8/h9-19,21-24,27-28,44,50,52,61,64H,20,25-26,29-32H2,1-8H3/b11-10+/t44-,50-,52-,54-/m1/s1.
What are the key properties of 2-[4-[[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-2-(3-methylbut-2-enyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone?
2-[4-[[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-2-(3-methylbut-2-enyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 953.11 g/mol, XLogP of 7.96, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-2-(3-methylbut-2-enyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 166463975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).