N-[11-oxo-11-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]undecyl]cyclohexanecarboxamide

C30H48N2O8 — CID 132516848

IUPACN-[11-oxo-11-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]undecyl]cyclohexanecarboxamide
SMILESO=C(CCCCCCCCCCNC(=O)C1CCCCC1)Nc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C30H48N2O8/c33-20-24-26(35)27(36)28(37)30(40-24)39-23-17-15-22(16-18-23)32-25(34)14-10-5-3-1-2-4-6-11-19-31-29(38)21-12-8-7-9-13-21/h15-18,21,24,26-28,30,33,35-37H,1-14,19-20H2,(H,31,38)(H,32,34)/t24-,26+,27+,28-,30-/m1/s1
InChIKeyAINBBKXGFBOJSK-OROGXDDESA-N
MW564.72 g/mol
LogP3.01
Rot. Bonds16

About N-[11-oxo-11-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]undecyl]cyclohexanecarboxamide

N-[11-oxo-11-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]undecyl]cyclohexanecarboxamide (PubChem CID 132516848) has the molecular formula C30H48N2O8 and a molecular weight of 564.72 g/mol. Its IUPAC name is N-[11-oxo-11-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]undecyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[11-oxo-11-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]undecyl]cyclohexanecarboxamide
PubChem CID132516848
Molecular FormulaC30H48N2O8
Molecular Weight564.72 g/mol
Exact Mass564.34
IUPAC NameN-[11-oxo-11-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]undecyl]cyclohexanecarboxamide
SMILESO=C(CCCCCCCCCCNC(=O)C1CCCCC1)Nc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C30H48N2O8/c33-20-24-26(35)27(36)28(37)30(40-24)39-23-17-15-22(16-18-23)32-25(34)14-10-5-3-1-2-4-6-11-19-31-29(38)21-12-8-7-9-13-21/h15-18,21,24,26-28,30,33,35-37H,1-14,19-20H2,(H,31,38)(H,32,34)/t24-,26+,27+,28-,30-/m1/s1
InChIKeyAINBBKXGFBOJSK-OROGXDDESA-N
XLogP3.01
TPSA157.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 53.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[11-oxo-11-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]undecyl]cyclohexanecarboxamide 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

N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]dodecanamide
CID 21079998
(Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide
CID 101464827
2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
CID 53463319
1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea
CID 101044992
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide
CID 67135520
N-[4-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]acetamide
CID 56646361
N-[3-[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]pentanamide
CID 172857791
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl] benzenecarbothioate;technetium-99
CID 46866287
(4S)-4-amino-5-oxo-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pentanoic acid
CID 70451799
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320

Frequently Asked Questions

What is the IUPAC name of N-[11-oxo-11-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]undecyl]cyclohexanecarboxamide?
The IUPAC name of N-[11-oxo-11-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]undecyl]cyclohexanecarboxamide (CID 132516848) is N-[11-oxo-11-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]undecyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[11-oxo-11-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]undecyl]cyclohexanecarboxamide?
The canonical SMILES for N-[11-oxo-11-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]undecyl]cyclohexanecarboxamide is O=C(CCCCCCCCCCNC(=O)C1CCCCC1)Nc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of N-[11-oxo-11-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]undecyl]cyclohexanecarboxamide?
The InChIKey is AINBBKXGFBOJSK-OROGXDDESA-N. The full InChI is InChI=1S/C30H48N2O8/c33-20-24-26(35)27(36)28(37)30(40-24)39-23-17-15-22(16-18-23)32-25(34)14-10-5-3-1-2-4-6-11-19-31-29(38)21-12-8-7-9-13-21/h15-18,21,24,26-28,30,33,35-37H,1-14,19-20H2,(H,31,38)(H,32,34)/t24-,26+,27+,28-,30-/m1/s1.
What are the key properties of N-[11-oxo-11-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]undecyl]cyclohexanecarboxamide?
N-[11-oxo-11-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]undecyl]cyclohexanecarboxamide has a molecular weight of 564.72 g/mol, XLogP of 3.01, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-oxo-11-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]undecyl]cyclohexanecarboxamide is sourced from PubChem (CID 132516848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).