(2S,3R,4S,5R,6S)-N-benzyl-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxane-2-carboxamide

C57H104N2O9 — CID 53245703

IUPAC(2S,3R,4S,5R,6S)-N-benzyl-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxane-2-carboxamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](C(=O)NCc2ccccc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C57H104N2O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-50(61)59-48(51(62)49(60)43-39-34-32-30-28-16-14-12-10-8-6-4-2)46-67-57-54(65)52(63)53(64)55(68-57)56(66)58-45-47-41-37-36-38-42-47/h36-38,41-42,48-49,51-55,57,60,62-65H,3-35,39-40,43-46H2,1-2H3,(H,58,66)(H,59,61)/t48-,49+,51-,52-,53+,54+,55-,57-/m0/s1
InChIKeyVILJJKVIHWALNM-YERUKUFISA-N
MW961.46 g/mol
LogP11.81
Rot. Bonds46

About (2S,3R,4S,5R,6S)-N-benzyl-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxane-2-carboxamide

(2S,3R,4S,5R,6S)-N-benzyl-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxane-2-carboxamide (PubChem CID 53245703) has the molecular formula C57H104N2O9 and a molecular weight of 961.46 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-N-benzyl-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-N-benzyl-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxane-2-carboxamide
PubChem CID53245703
Molecular FormulaC57H104N2O9
Molecular Weight961.46 g/mol
Exact Mass960.77
IUPAC Name(2S,3R,4S,5R,6S)-N-benzyl-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxane-2-carboxamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](C(=O)NCc2ccccc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C57H104N2O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-50(61)59-48(51(62)49(60)43-39-34-32-30-28-16-14-12-10-8-6-4-2)46-67-57-54(65)52(63)53(64)55(68-57)56(66)58-45-47-41-37-36-38-42-47/h36-38,41-42,48-49,51-55,57,60,62-65H,3-35,39-40,43-46H2,1-2H3,(H,58,66)(H,59,61)/t48-,49+,51-,52-,53+,54+,55-,57-/m0/s1
InChIKeyVILJJKVIHWALNM-YERUKUFISA-N
XLogP11.81
TPSA177.81 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.46
LogP ≤ 511.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6S)-N-benzyl-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-N-benzyl-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxane-2-carboxamide?
The IUPAC name of (2S,3R,4S,5R,6S)-N-benzyl-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxane-2-carboxamide (CID 53245703) is (2S,3R,4S,5R,6S)-N-benzyl-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxane-2-carboxamide.
What is the SMILES notation for (2S,3R,4S,5R,6S)-N-benzyl-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxane-2-carboxamide?
The canonical SMILES for (2S,3R,4S,5R,6S)-N-benzyl-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxane-2-carboxamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](C(=O)NCc2ccccc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of (2S,3R,4S,5R,6S)-N-benzyl-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxane-2-carboxamide?
The InChIKey is VILJJKVIHWALNM-YERUKUFISA-N. The full InChI is InChI=1S/C57H104N2O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-50(61)59-48(51(62)49(60)43-39-34-32-30-28-16-14-12-10-8-6-4-2)46-67-57-54(65)52(63)53(64)55(68-57)56(66)58-45-47-41-37-36-38-42-47/h36-38,41-42,48-49,51-55,57,60,62-65H,3-35,39-40,43-46H2,1-2H3,(H,58,66)(H,59,61)/t48-,49+,51-,52-,53+,54+,55-,57-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6S)-N-benzyl-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxane-2-carboxamide?
(2S,3R,4S,5R,6S)-N-benzyl-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxane-2-carboxamide has a molecular weight of 961.46 g/mol, XLogP of 11.81, 46 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-N-benzyl-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxane-2-carboxamide is sourced from PubChem (CID 53245703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).