N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-phenyloctanamide

C38H67NO9 — CID 11650502

IUPACN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-phenyloctanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc1ccccc1
InChIInChI=1S/C38H67NO9/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-31(41)34(43)30(28-47-38-37(46)36(45)35(44)32(27-40)48-38)39-33(42)26-21-15-12-13-17-22-29-23-18-16-19-24-29/h16,18-19,23-24,30-32,34-38,40-41,43-46H,2-15,17,20-22,25-28H2,1H3,(H,39,42)/t30-,31+,32+,34-,35-,36-,37+,38-/m0/s1
InChIKeyYEKLGTQAMSELFI-ZORUMLJWSA-N
MW681.95 g/mol
LogP4.68
Rot. Bonds28

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-phenyloctanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-phenyloctanamide (PubChem CID 11650502) has the molecular formula C38H67NO9 and a molecular weight of 681.95 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-phenyloctanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-phenyloctanamide
PubChem CID11650502
Molecular FormulaC38H67NO9
Molecular Weight681.95 g/mol
Exact Mass681.48
IUPAC NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-phenyloctanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc1ccccc1
InChIInChI=1S/C38H67NO9/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-31(41)34(43)30(28-47-38-37(46)36(45)35(44)32(27-40)48-38)39-33(42)26-21-15-12-13-17-22-29-23-18-16-19-24-29/h16,18-19,23-24,30-32,34-38,40-41,43-46H,2-15,17,20-22,25-28H2,1H3,(H,39,42)/t30-,31+,32+,34-,35-,36-,37+,38-/m0/s1
InChIKeyYEKLGTQAMSELFI-ZORUMLJWSA-N
XLogP4.68
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.95
LogP ≤ 54.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-phenyloctanamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-phenyloctanamide (CID 11650502) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-phenyloctanamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-phenyloctanamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-phenyloctanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc1ccccc1.
What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-phenyloctanamide?
The InChIKey is YEKLGTQAMSELFI-ZORUMLJWSA-N. The full InChI is InChI=1S/C38H67NO9/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-31(41)34(43)30(28-47-38-37(46)36(45)35(44)32(27-40)48-38)39-33(42)26-21-15-12-13-17-22-29-23-18-16-19-24-29/h16,18-19,23-24,30-32,34-38,40-41,43-46H,2-15,17,20-22,25-28H2,1H3,(H,39,42)/t30-,31+,32+,34-,35-,36-,37+,38-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-phenyloctanamide?
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-phenyloctanamide has a molecular weight of 681.95 g/mol, XLogP of 4.68, 28 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-phenyloctanamide is sourced from PubChem (CID 11650502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).