N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N,3,7,11,15,19,23,27-octamethyloctacosa-2,6,10,14,18,22,26-heptaenamide

C44H67NO4 — CID 70494513

IUPACN-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N,3,7,11,15,19,23,27-octamethyloctacosa-2,6,10,14,18,22,26-heptaenamide
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC(=O)N(C)C[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C44H67NO4/c1-33(2)16-10-17-34(3)18-11-19-35(4)20-12-21-36(5)22-13-23-37(6)24-14-25-38(7)26-15-27-39(8)30-44(49)45(9)32-43(48)40-28-29-41(46)42(47)31-40/h16,18,20,22,24,26,28-31,43,46-48H,10-15,17,19,21,23,25,27,32H2,1-9H3/t43-/m0/s1
InChIKeyALUQNHFTDYRGQX-QLKFWGTOSA-N
MW674.02 g/mol
LogP11.91
Rot. Bonds22

About N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N,3,7,11,15,19,23,27-octamethyloctacosa-2,6,10,14,18,22,26-heptaenamide

N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N,3,7,11,15,19,23,27-octamethyloctacosa-2,6,10,14,18,22,26-heptaenamide (PubChem CID 70494513) has the molecular formula C44H67NO4 and a molecular weight of 674.02 g/mol. Its IUPAC name is N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N,3,7,11,15,19,23,27-octamethyloctacosa-2,6,10,14,18,22,26-heptaenamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N,3,7,11,15,19,23,27-octamethyloctacosa-2,6,10,14,18,22,26-heptaenamide
PubChem CID70494513
Molecular FormulaC44H67NO4
Molecular Weight674.02 g/mol
Exact Mass673.51
IUPAC NameN-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N,3,7,11,15,19,23,27-octamethyloctacosa-2,6,10,14,18,22,26-heptaenamide
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC(=O)N(C)C[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C44H67NO4/c1-33(2)16-10-17-34(3)18-11-19-35(4)20-12-21-36(5)22-13-23-37(6)24-14-25-38(7)26-15-27-39(8)30-44(49)45(9)32-43(48)40-28-29-41(46)42(47)31-40/h16,18,20,22,24,26,28-31,43,46-48H,10-15,17,19,21,23,25,27,32H2,1-9H3/t43-/m0/s1
InChIKeyALUQNHFTDYRGQX-QLKFWGTOSA-N
XLogP11.91
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.02
LogP ≤ 511.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(2E,6E,10E)-N-ethyl-N-(1-hydroxypropyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide
CID 88637631
(2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyl-N,N-di(propan-2-yl)octacosa-2,6,10,14,18,22,26-heptaenamide
CID 11307844
4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol
CID 140650993
N-hydroxy-N,3,7-trimethylocta-2,6-dienamide
CID 54538014
methyl (2S)-3-(3,4-dihydroxyphenyl)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoylamino)propanoate
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4-[(1R)-2-[ethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
CID 131858133
3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid
CID 71598391
4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
CID 100
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N,3,7,11,15,19,23,27-octamethyloctacosa-2,6,10,14,18,22,26-heptaenamide?
The IUPAC name of N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N,3,7,11,15,19,23,27-octamethyloctacosa-2,6,10,14,18,22,26-heptaenamide (CID 70494513) is N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N,3,7,11,15,19,23,27-octamethyloctacosa-2,6,10,14,18,22,26-heptaenamide.
What is the SMILES notation for N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N,3,7,11,15,19,23,27-octamethyloctacosa-2,6,10,14,18,22,26-heptaenamide?
The canonical SMILES for N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N,3,7,11,15,19,23,27-octamethyloctacosa-2,6,10,14,18,22,26-heptaenamide is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC(=O)N(C)C[C@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N,3,7,11,15,19,23,27-octamethyloctacosa-2,6,10,14,18,22,26-heptaenamide?
The InChIKey is ALUQNHFTDYRGQX-QLKFWGTOSA-N. The full InChI is InChI=1S/C44H67NO4/c1-33(2)16-10-17-34(3)18-11-19-35(4)20-12-21-36(5)22-13-23-37(6)24-14-25-38(7)26-15-27-39(8)30-44(49)45(9)32-43(48)40-28-29-41(46)42(47)31-40/h16,18,20,22,24,26,28-31,43,46-48H,10-15,17,19,21,23,25,27,32H2,1-9H3/t43-/m0/s1.
What are the key properties of N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N,3,7,11,15,19,23,27-octamethyloctacosa-2,6,10,14,18,22,26-heptaenamide?
N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N,3,7,11,15,19,23,27-octamethyloctacosa-2,6,10,14,18,22,26-heptaenamide has a molecular weight of 674.02 g/mol, XLogP of 11.91, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N,3,7,11,15,19,23,27-octamethyloctacosa-2,6,10,14,18,22,26-heptaenamide is sourced from PubChem (CID 70494513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).