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

C56H102N2O9 — CID 122180681

IUPAC(2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-phenyloxane-2-carboxamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](C(=O)Nc2ccccc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C56H102N2O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-49(60)58-47(50(61)48(59)43-39-34-32-30-28-16-14-12-10-8-6-4-2)45-66-56-53(64)51(62)52(63)54(67-56)55(65)57-46-41-37-36-38-42-46/h36-38,41-42,47-48,50-54,56,59,61-64H,3-35,39-40,43-45H2,1-2H3,(H,57,65)(H,58,60)/t47-,48+,50-,51-,52+,53+,54-,56-/m0/s1
InChIKeyYAUVXJMQMCQVMI-ZWEKRDDVSA-N
MW947.44 g/mol
LogP12.13
Rot. Bonds45

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

(2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-phenyloxane-2-carboxamide (PubChem CID 122180681) has the molecular formula C56H102N2O9 and a molecular weight of 947.44 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-phenyloxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-phenyloxane-2-carboxamide
PubChem CID122180681
Molecular FormulaC56H102N2O9
Molecular Weight947.44 g/mol
Exact Mass946.76
IUPAC Name(2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-phenyloxane-2-carboxamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](C(=O)Nc2ccccc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C56H102N2O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-49(60)58-47(50(61)48(59)43-39-34-32-30-28-16-14-12-10-8-6-4-2)45-66-56-53(64)51(62)52(63)54(67-56)55(65)57-46-41-37-36-38-42-46/h36-38,41-42,47-48,50-54,56,59,61-64H,3-35,39-40,43-45H2,1-2H3,(H,57,65)(H,58,60)/t47-,48+,50-,51-,52+,53+,54-,56-/m0/s1
InChIKeyYAUVXJMQMCQVMI-ZWEKRDDVSA-N
XLogP12.13
TPSA177.81 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.44
LogP ≤ 512.13
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)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-phenyloxane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-phenyloxane-2-carboxamide?
The IUPAC name of (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-phenyloxane-2-carboxamide (CID 122180681) is (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-phenyloxane-2-carboxamide.
What is the SMILES notation for (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-phenyloxane-2-carboxamide?
The canonical SMILES for (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-phenyloxane-2-carboxamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](C(=O)Nc2ccccc2)[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)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-phenyloxane-2-carboxamide?
The InChIKey is YAUVXJMQMCQVMI-ZWEKRDDVSA-N. The full InChI is InChI=1S/C56H102N2O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-49(60)58-47(50(61)48(59)43-39-34-32-30-28-16-14-12-10-8-6-4-2)45-66-56-53(64)51(62)52(63)54(67-56)55(65)57-46-41-37-36-38-42-46/h36-38,41-42,47-48,50-54,56,59,61-64H,3-35,39-40,43-45H2,1-2H3,(H,57,65)(H,58,60)/t47-,48+,50-,51-,52+,53+,54-,56-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-phenyloxane-2-carboxamide?
(2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-phenyloxane-2-carboxamide has a molecular weight of 947.44 g/mol, XLogP of 12.13, 45 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)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxy-N-phenyloxane-2-carboxamide is sourced from PubChem (CID 122180681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).