[(2R,3R,4R,5R)-5-[6-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4,6-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C46H76N2O18 — CID 91118477

IUPAC[(2R,3R,4R,5R)-5-[6-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4,6-tris(2,2-dimethylpropanoyloxy)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)CCCCCOCCOCCOCCOCCOC(=O)Cn2c(O)ccc2O)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C46H76N2O18/c1-43(2,3)39(53)62-29-30-36(64-40(54)44(4,5)6)37(65-41(55)45(7,8)9)35(38(63-30)66-42(56)46(10,11)12)47-31(49)16-14-13-15-19-57-20-21-58-22-23-59-24-25-60-26-27-61-34(52)28-48-32(50)17-18-33(48)51/h17-18,30,35-38,50-51H,13-16,19-29H2,1-12H3,(H,47,49)/t30-,35-,36+,37-,38?/m1/s1
InChIKeyKKIKXUFWYJCJOT-GAGYPOGJSA-N
MW945.11 g/mol
LogP4.37
Rot. Bonds26

About [(2R,3R,4R,5R)-5-[6-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4,6-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4R,5R)-5-[6-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4,6-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 91118477) has the molecular formula C46H76N2O18 and a molecular weight of 945.11 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[6-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4,6-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-[6-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4,6-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID91118477
Molecular FormulaC46H76N2O18
Molecular Weight945.11 g/mol
Exact Mass944.51
IUPAC Name[(2R,3R,4R,5R)-5-[6-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4,6-tris(2,2-dimethylpropanoyloxy)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)CCCCCOCCOCCOCCOCCOC(=O)Cn2c(O)ccc2O)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C46H76N2O18/c1-43(2,3)39(53)62-29-30-36(64-40(54)44(4,5)6)37(65-41(55)45(7,8)9)35(38(63-30)66-42(56)46(10,11)12)47-31(49)16-14-13-15-19-57-20-21-58-22-23-59-24-25-60-26-27-61-34(52)28-48-32(50)17-18-33(48)51/h17-18,30,35-38,50-51H,13-16,19-29H2,1-12H3,(H,47,49)/t30-,35-,36+,37-,38?/m1/s1
InChIKeyKKIKXUFWYJCJOT-GAGYPOGJSA-N
XLogP4.37
TPSA252.14 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.11
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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)-5-[6-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4,6-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[6-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4,6-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-[6-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4,6-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 91118477) is [(2R,3R,4R,5R)-5-[6-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4,6-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-[6-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4,6-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-[6-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4,6-tris(2,2-dimethylpropanoyloxy)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)CCCCCOCCOCCOCCOCCOC(=O)Cn2c(O)ccc2O)[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)-5-[6-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4,6-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is KKIKXUFWYJCJOT-GAGYPOGJSA-N. The full InChI is InChI=1S/C46H76N2O18/c1-43(2,3)39(53)62-29-30-36(64-40(54)44(4,5)6)37(65-41(55)45(7,8)9)35(38(63-30)66-42(56)46(10,11)12)47-31(49)16-14-13-15-19-57-20-21-58-22-23-59-24-25-60-26-27-61-34(52)28-48-32(50)17-18-33(48)51/h17-18,30,35-38,50-51H,13-16,19-29H2,1-12H3,(H,47,49)/t30-,35-,36+,37-,38?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-[6-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4,6-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4R,5R)-5-[6-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4,6-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 945.11 g/mol, XLogP of 4.37, 26 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-[6-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4,6-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 91118477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).