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

C44H42N2O16 — CID 137399188

IUPAC4-[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
SMILESO=C(CCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O)N[C@H]1CCCC[C@H]1NC(=O)CCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C44H42N2O16/c47-23-17-31(53)37-33(19-23)61-41(21-9-11-27(49)29(51)15-21)43(39(37)57)59-13-3-7-35(55)45-25-5-1-2-6-26(25)46-36(56)8-4-14-60-44-40(58)38-32(54)18-24(48)20-34(38)62-42(44)22-10-12-28(50)30(52)16-22/h9-12,15-20,25-26,47-54H,1-8,13-14H2,(H,45,55)(H,46,56)/t25-,26+
InChIKeyABHFFZHWJHZUSU-WMPKNSHKSA-N
MW854.82 g/mol
LogP5.44
Rot. Bonds14

About 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

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 (PubChem CID 137399188) has the molecular formula C44H42N2O16 and a molecular weight of 854.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID137399188
Molecular FormulaC44H42N2O16
Molecular Weight854.82 g/mol
Exact Mass854.25
IUPAC Name4-[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
SMILESO=C(CCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O)N[C@H]1CCCC[C@H]1NC(=O)CCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C44H42N2O16/c47-23-17-31(53)37-33(19-23)61-41(21-9-11-27(49)29(51)15-21)43(39(37)57)59-13-3-7-35(55)45-25-5-1-2-6-26(25)46-36(56)8-4-14-60-44-40(58)38-32(54)18-24(48)20-34(38)62-42(44)22-10-12-28(50)30(52)16-22/h9-12,15-20,25-26,47-54H,1-8,13-14H2,(H,45,55)(H,46,56)/t25-,26+
InChIKeyABHFFZHWJHZUSU-WMPKNSHKSA-N
XLogP5.44
TPSA298.92 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500854.82
LogP ≤ 55.44
H-Bond Donors ≤ 510
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-[(1S,2R)-2-[4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxybutanoylamino]cyclohexyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid
CID 44592336
(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-4-oxochromen-3-yl] 2-methylpropanoate
CID 5482939
(4S)-4-amino-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-oxopentanoic acid
CID 142727079
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-[(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,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 15939939
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
2-(3,4-difluorophenyl)-5,7-dihydroxy-3-(2-piperidin-1-ylethoxy)chromen-4-one
CID 177252125
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11443055
[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate
CID 56955877
3-[[(5R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 170405238

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O)N[C@H]1CCCC[C@H]1NC(=O)CCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O.
What is the InChIKey of 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?
The InChIKey is ABHFFZHWJHZUSU-WMPKNSHKSA-N. The full InChI is InChI=1S/C44H42N2O16/c47-23-17-31(53)37-33(19-23)61-41(21-9-11-27(49)29(51)15-21)43(39(37)57)59-13-3-7-35(55)45-25-5-1-2-6-26(25)46-36(56)8-4-14-60-44-40(58)38-32(54)18-24(48)20-34(38)62-42(44)22-10-12-28(50)30(52)16-22/h9-12,15-20,25-26,47-54H,1-8,13-14H2,(H,45,55)(H,46,56)/t25-,26+.
What are the key properties of 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?
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 has a molecular weight of 854.82 g/mol, XLogP of 5.44, 14 rotatable bonds, 10 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-[(1S,2R)-2-[4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxybutanoylamino]cyclohexyl]butanamide is sourced from PubChem (CID 137399188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).