[(2R,3R,4R,5R)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]oxan-2-yl]methyl 2,2-dimethylpropanoate

C40H71NO15 — CID 59130121

IUPAC[(2R,3R,4R,5R)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(OC(=O)C(C)(C)C)[C@H](NC(=O)CCCCCOCCOCCOCCOCCO)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C40H71NO15/c1-37(2,3)33(44)52-26-27-30(54-34(45)38(4,5)6)31(55-35(46)39(7,8)9)29(32(53-27)56-36(47)40(10,11)12)41-28(43)16-14-13-15-18-48-20-22-50-24-25-51-23-21-49-19-17-42/h27,29-32,42H,13-26H2,1-12H3,(H,41,43)/t27-,29-,30+,31-,32?/m1/s1
InChIKeyQOBJFIODHCYORE-AIBPWPEASA-N
MW806.00 g/mol
LogP3.91
Rot. Bonds23

About [(2R,3R,4R,5R)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4R,5R)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 59130121) has the molecular formula C40H71NO15 and a molecular weight of 806.00 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID59130121
Molecular FormulaC40H71NO15
Molecular Weight806.00 g/mol
Exact Mass805.48
IUPAC Name[(2R,3R,4R,5R)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(OC(=O)C(C)(C)C)[C@H](NC(=O)CCCCCOCCOCCOCCOCCO)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C40H71NO15/c1-37(2,3)33(44)52-26-27-30(54-34(45)38(4,5)6)31(55-35(46)39(7,8)9)29(32(53-27)56-36(47)40(10,11)12)41-28(43)16-14-13-15-18-48-20-22-50-24-25-51-23-21-49-19-17-42/h27,29-32,42H,13-26H2,1-12H3,(H,41,43)/t27-,29-,30+,31-,32?/m1/s1
InChIKeyQOBJFIODHCYORE-AIBPWPEASA-N
XLogP3.91
TPSA200.68 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.00
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-5-[6-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4,6-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 91373778
[(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 141155693
[5-[6-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 90755204
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 118953030
[(2R,3R,4S,5R,6S)-4,6-bis(2,2-dimethylpropanoyloxy)-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 100926788
[(2R,3R,4R,5R,6R)-5-acetamido-4-(2,2-dimethylpropanoyloxy)-3-methoxy-6-phosphonooxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101335751
[(2S,3R,4R,5S,6R)-6-(2,2-dimethylpropanoylamino)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 7154815
[6-(2,2-dimethylpropanoylamino)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 3989370
[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 15361654
[(2S,3S,4R,5R,6S)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 124823713
[(3R,6R)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134974286
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate
CID 98286307

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4R,5R)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 59130121) is [(2R,3R,4R,5R)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1OC(OC(=O)C(C)(C)C)[C@H](NC(=O)CCCCCOCCOCCOCCOCCO)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3R,4R,5R)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is QOBJFIODHCYORE-AIBPWPEASA-N. The full InChI is InChI=1S/C40H71NO15/c1-37(2,3)33(44)52-26-27-30(54-34(45)38(4,5)6)31(55-35(46)39(7,8)9)29(32(53-27)56-36(47)40(10,11)12)41-28(43)16-14-13-15-18-48-20-22-50-24-25-51-23-21-49-19-17-42/h27,29-32,42H,13-26H2,1-12H3,(H,41,43)/t27-,29-,30+,31-,32?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4R,5R)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 806.00 g/mol, XLogP of 3.91, 23 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59130121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).