N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]dodecanamide

C38H66N2O10 — CID 137321182

IUPACN-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc1ccccc1
InChIInChI=1S/C38H66N2O10/c1-2-3-4-5-6-7-8-9-16-23-33(44)40-29(27-49-38-37(48)36(47)35(46)31(26-41)50-38)34(45)30(42)22-18-24-32(43)39-25-17-11-10-13-19-28-20-14-12-15-21-28/h12,14-15,20-21,29-31,34-38,41-42,45-48H,2-11,13,16-19,22-27H2,1H3,(H,39,43)(H,40,44)/t29-,30+,31+,34-,35-,36-,37+,38-/m0/s1
InChIKeyIUMALAAYPYPBAP-RYYFEHCXSA-N
MW710.95 g/mol
LogP3.02
Rot. Bonds28

About N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]dodecanamide

N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]dodecanamide (PubChem CID 137321182) has the molecular formula C38H66N2O10 and a molecular weight of 710.95 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]dodecanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]dodecanamide
PubChem CID137321182
Molecular FormulaC38H66N2O10
Molecular Weight710.95 g/mol
Exact Mass710.47
IUPAC NameN-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc1ccccc1
InChIInChI=1S/C38H66N2O10/c1-2-3-4-5-6-7-8-9-16-23-33(44)40-29(27-49-38-37(48)36(47)35(46)31(26-41)50-38)34(45)30(42)22-18-24-32(43)39-25-17-11-10-13-19-28-20-14-12-15-21-28/h12,14-15,20-21,29-31,34-38,41-42,45-48H,2-11,13,16-19,22-27H2,1H3,(H,39,43)(H,40,44)/t29-,30+,31+,34-,35-,36-,37+,38-/m0/s1
InChIKeyIUMALAAYPYPBAP-RYYFEHCXSA-N
XLogP3.02
TPSA198.04 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.95
LogP ≤ 53.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]dodecanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]dodecanamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]dodecanamide (CID 137321182) is N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]dodecanamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]dodecanamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]dodecanamide is CCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc1ccccc1.
What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]dodecanamide?
The InChIKey is IUMALAAYPYPBAP-RYYFEHCXSA-N. The full InChI is InChI=1S/C38H66N2O10/c1-2-3-4-5-6-7-8-9-16-23-33(44)40-29(27-49-38-37(48)36(47)35(46)31(26-41)50-38)34(45)30(42)22-18-24-32(43)39-25-17-11-10-13-19-28-20-14-12-15-21-28/h12,14-15,20-21,29-31,34-38,41-42,45-48H,2-11,13,16-19,22-27H2,1H3,(H,39,43)(H,40,44)/t29-,30+,31+,34-,35-,36-,37+,38-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]dodecanamide?
N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]dodecanamide has a molecular weight of 710.95 g/mol, XLogP of 3.02, 28 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]dodecanamide is sourced from PubChem (CID 137321182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).