6-[26-[2-(3,4-dihydroxyphenyl)ethylamino]-25-methoxy-10,16,26-trioxohexacos-21-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C41H65NO13 — CID 162854748

IUPAC6-[26-[2-(3,4-dihydroxyphenyl)ethylamino]-25-methoxy-10,16,26-trioxohexacos-21-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOC(CCC=CCCCCC(=O)CCCCCC(=O)CCCCCCCCCOC1OC(C(=O)O)C(O)C(O)C1O)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C41H65NO13/c1-53-34(39(50)42-26-25-29-23-24-32(45)33(46)28-29)22-16-9-5-4-8-13-19-31(44)21-15-11-14-20-30(43)18-12-7-3-2-6-10-17-27-54-41-37(49)35(47)36(48)38(55-41)40(51)52/h5,9,23-24,28,34-38,41,45-49H,2-4,6-8,10-22,25-27H2,1H3,(H,42,50)(H,51,52)
InChIKeyOGLFWQCCAZLOPQ-UHFFFAOYSA-N
MW779.96 g/mol
LogP4.79
Rot. Bonds31

About 6-[26-[2-(3,4-dihydroxyphenyl)ethylamino]-25-methoxy-10,16,26-trioxohexacos-21-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[26-[2-(3,4-dihydroxyphenyl)ethylamino]-25-methoxy-10,16,26-trioxohexacos-21-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162854748) has the molecular formula C41H65NO13 and a molecular weight of 779.96 g/mol. Its IUPAC name is 6-[26-[2-(3,4-dihydroxyphenyl)ethylamino]-25-methoxy-10,16,26-trioxohexacos-21-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[26-[2-(3,4-dihydroxyphenyl)ethylamino]-25-methoxy-10,16,26-trioxohexacos-21-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID162854748
Molecular FormulaC41H65NO13
Molecular Weight779.96 g/mol
Exact Mass779.45
IUPAC Name6-[26-[2-(3,4-dihydroxyphenyl)ethylamino]-25-methoxy-10,16,26-trioxohexacos-21-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOC(CCC=CCCCCC(=O)CCCCCC(=O)CCCCCCCCCOC1OC(C(=O)O)C(O)C(O)C1O)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C41H65NO13/c1-53-34(39(50)42-26-25-29-23-24-32(45)33(46)28-29)22-16-9-5-4-8-13-19-31(44)21-15-11-14-20-30(43)18-12-7-3-2-6-10-17-27-54-41-37(49)35(47)36(48)38(55-41)40(51)52/h5,9,23-24,28,34-38,41,45-49H,2-4,6-8,10-22,25-27H2,1H3,(H,42,50)(H,51,52)
InChIKeyOGLFWQCCAZLOPQ-UHFFFAOYSA-N
XLogP4.79
TPSA229.38 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.96
LogP ≤ 54.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5R,6R)-6-[(Z)-13-[2-[(Z,9S)-10-[2-(3,4-dihydroxyphenyl)ethylamino]-9-methoxy-10-oxodec-5-enyl]cyclopenten-1-yl]-13-oxotridec-9-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171121265
(2S,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101479212
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid
CID 101105916
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide
CID 52918176
1-(3,4-dihydroxyphenyl)docos-13-en-5-one
CID 85190896
(2S,3S,4S,5R,6S)-6-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381463
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octadecoxyoxane-2-carboxylic acid
CID 71014042
(2S,3S,4S,5S,6S)-6-decoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11175712
(2S,3S,4S,5R,6R)-6-[2-(4-bromophenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 170073095
N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide
CID 91123164
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid
CID 102186808
3,4,5-trihydroxy-6-[5-(4-methoxyphenyl)-2-methyl-3-oxopentoxy]oxane-2-carboxylic acid
CID 131836954

Frequently Asked Questions

What is the IUPAC name of 6-[26-[2-(3,4-dihydroxyphenyl)ethylamino]-25-methoxy-10,16,26-trioxohexacos-21-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[26-[2-(3,4-dihydroxyphenyl)ethylamino]-25-methoxy-10,16,26-trioxohexacos-21-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162854748) is 6-[26-[2-(3,4-dihydroxyphenyl)ethylamino]-25-methoxy-10,16,26-trioxohexacos-21-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[26-[2-(3,4-dihydroxyphenyl)ethylamino]-25-methoxy-10,16,26-trioxohexacos-21-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[26-[2-(3,4-dihydroxyphenyl)ethylamino]-25-methoxy-10,16,26-trioxohexacos-21-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COC(CCC=CCCCCC(=O)CCCCCC(=O)CCCCCCCCCOC1OC(C(=O)O)C(O)C(O)C1O)C(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of 6-[26-[2-(3,4-dihydroxyphenyl)ethylamino]-25-methoxy-10,16,26-trioxohexacos-21-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is OGLFWQCCAZLOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H65NO13/c1-53-34(39(50)42-26-25-29-23-24-32(45)33(46)28-29)22-16-9-5-4-8-13-19-31(44)21-15-11-14-20-30(43)18-12-7-3-2-6-10-17-27-54-41-37(49)35(47)36(48)38(55-41)40(51)52/h5,9,23-24,28,34-38,41,45-49H,2-4,6-8,10-22,25-27H2,1H3,(H,42,50)(H,51,52).
What are the key properties of 6-[26-[2-(3,4-dihydroxyphenyl)ethylamino]-25-methoxy-10,16,26-trioxohexacos-21-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[26-[2-(3,4-dihydroxyphenyl)ethylamino]-25-methoxy-10,16,26-trioxohexacos-21-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 779.96 g/mol, XLogP of 4.79, 31 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[26-[2-(3,4-dihydroxyphenyl)ethylamino]-25-methoxy-10,16,26-trioxohexacos-21-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162854748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).