4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-N-[[4-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-oxohexyl]cyclohexyl]methyl]butanamide

C47H47NO16 — CID 159119020

IUPAC4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-N-[[4-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-oxohexyl]cyclohexyl]methyl]butanamide
SMILESO=C(CCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O)CCC1CCC(CNC(=O)CCCOc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)CC1
InChIInChI=1S/C47H47NO16/c49-28(3-1-15-61-46-42(59)40-35(56)19-29(50)21-37(40)63-44(46)26-10-13-31(52)33(54)17-26)12-9-24-5-7-25(8-6-24)23-48-39(58)4-2-16-62-47-43(60)41-36(57)20-30(51)22-38(41)64-45(47)27-11-14-32(53)34(55)18-27/h10-11,13-14,17-22,24-25,50-57H,1-9,12,15-16,23H2,(H,48,58)
InChIKeyKFLJEPFSEGHXEV-UHFFFAOYSA-N
MW881.88 g/mol
LogP7.17
Rot. Bonds17

About 4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-N-[[4-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-oxohexyl]cyclohexyl]methyl]butanamide

4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-N-[[4-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-oxohexyl]cyclohexyl]methyl]butanamide (PubChem CID 159119020) has the molecular formula C47H47NO16 and a molecular weight of 881.88 g/mol. Its IUPAC name is 4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-N-[[4-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-oxohexyl]cyclohexyl]methyl]butanamide.

Molecular Properties

Compound Name4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-N-[[4-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-oxohexyl]cyclohexyl]methyl]butanamide
PubChem CID159119020
Molecular FormulaC47H47NO16
Molecular Weight881.88 g/mol
Exact Mass881.29
IUPAC Name4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-N-[[4-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-oxohexyl]cyclohexyl]methyl]butanamide
SMILESO=C(CCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O)CCC1CCC(CNC(=O)CCCOc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)CC1
InChIInChI=1S/C47H47NO16/c49-28(3-1-15-61-46-42(59)40-35(56)19-29(50)21-37(40)63-44(46)26-10-13-31(52)33(54)17-26)12-9-24-5-7-25(8-6-24)23-48-39(58)4-2-16-62-47-43(60)41-36(57)20-30(51)22-38(41)64-45(47)27-11-14-32(53)34(55)18-27/h10-11,13-14,17-22,24-25,50-57H,1-9,12,15-16,23H2,(H,48,58)
InChIKeyKFLJEPFSEGHXEV-UHFFFAOYSA-N
XLogP7.17
TPSA286.89 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500881.88
LogP ≤ 57.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-N-[[4-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-oxohexyl]cyclohexyl]methyl]butanamide with MolForge

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Related Compounds

4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-N-[(1S,2R)-2-[4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxybutanoylamino]cyclohexyl]butanamide
CID 137399188
N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide
CID 137399154
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one
CID 91669171
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid
CID 44592336
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate
CID 5482938
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 22524459
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 54174440
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxychromen-4-one
CID 163008904
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
CID 73207269
(1S,2R,3S,4R,5R)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid
CID 164938252
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
CID 162915285
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 16-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexadecanoate
CID 123845871

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-N-[[4-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-oxohexyl]cyclohexyl]methyl]butanamide?
The IUPAC name of 4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-N-[[4-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-oxohexyl]cyclohexyl]methyl]butanamide (CID 159119020) is 4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-N-[[4-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-oxohexyl]cyclohexyl]methyl]butanamide.
What is the SMILES notation for 4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-N-[[4-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-oxohexyl]cyclohexyl]methyl]butanamide?
The canonical SMILES for 4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-N-[[4-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-oxohexyl]cyclohexyl]methyl]butanamide is O=C(CCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O)CCC1CCC(CNC(=O)CCCOc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)CC1.
What is the InChIKey of 4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-N-[[4-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-oxohexyl]cyclohexyl]methyl]butanamide?
The InChIKey is KFLJEPFSEGHXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47NO16/c49-28(3-1-15-61-46-42(59)40-35(56)19-29(50)21-37(40)63-44(46)26-10-13-31(52)33(54)17-26)12-9-24-5-7-25(8-6-24)23-48-39(58)4-2-16-62-47-43(60)41-36(57)20-30(51)22-38(41)64-45(47)27-11-14-32(53)34(55)18-27/h10-11,13-14,17-22,24-25,50-57H,1-9,12,15-16,23H2,(H,48,58).
What are the key properties of 4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-N-[[4-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-oxohexyl]cyclohexyl]methyl]butanamide?
4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-N-[[4-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-oxohexyl]cyclohexyl]methyl]butanamide has a molecular weight of 881.88 g/mol, XLogP of 7.17, 17 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-N-[[4-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-oxohexyl]cyclohexyl]methyl]butanamide is sourced from PubChem (CID 159119020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).