[(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

C45H74N2O19 — CID 91373778

IUPAC[(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
SMILESCC(C)(C)C(=O)OC[C@H]1OC(OC(=O)C(C)(C)C)[C@H](NC(=O)CCCCCOCCOCCOCCOCCOC(=O)On2c(O)ccc2O)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C45H74N2O19/c1-42(2,3)37(51)61-28-29-34(63-38(52)43(4,5)6)35(64-39(53)44(7,8)9)33(36(62-29)65-40(54)45(10,11)12)46-30(48)16-14-13-15-19-56-20-21-57-22-23-58-24-25-59-26-27-60-41(55)66-47-31(49)17-18-32(47)50/h17-18,29,33-36,49-50H,13-16,19-28H2,1-12H3,(H,46,48)/t29-,33-,34+,35-,36?/m1/s1
InChIKeyHDFGRDNWSLUAKC-ANHUYTJESA-N
MW947.08 g/mol
LogP4.40
Rot. Bonds25

About [(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

[(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 (PubChem CID 91373778) has the molecular formula C45H74N2O19 and a molecular weight of 947.08 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91373778
Molecular FormulaC45H74N2O19
Molecular Weight947.08 g/mol
Exact Mass946.49
IUPAC Name[(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
SMILESCC(C)(C)C(=O)OC[C@H]1OC(OC(=O)C(C)(C)C)[C@H](NC(=O)CCCCCOCCOCCOCCOCCOC(=O)On2c(O)ccc2O)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C45H74N2O19/c1-42(2,3)37(51)61-28-29-34(63-38(52)43(4,5)6)35(64-39(53)44(7,8)9)33(36(62-29)65-40(54)45(10,11)12)46-30(48)16-14-13-15-19-56-20-21-57-22-23-58-24-25-59-26-27-60-41(55)66-47-31(49)17-18-32(47)50/h17-18,29,33-36,49-50H,13-16,19-28H2,1-12H3,(H,46,48)/t29-,33-,34+,35-,36?/m1/s1
InChIKeyHDFGRDNWSLUAKC-ANHUYTJESA-N
XLogP4.40
TPSA261.37 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.08
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

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-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]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-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]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-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4,6-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 91373778) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)C(=O)OC[C@H]1OC(OC(=O)C(C)(C)C)[C@H](NC(=O)CCCCCOCCOCCOCCOCCOC(=O)On2c(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-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4,6-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is HDFGRDNWSLUAKC-ANHUYTJESA-N. The full InChI is InChI=1S/C45H74N2O19/c1-42(2,3)37(51)61-28-29-34(63-38(52)43(4,5)6)35(64-39(53)44(7,8)9)33(36(62-29)65-40(54)45(10,11)12)46-30(48)16-14-13-15-19-56-20-21-57-22-23-58-24-25-59-26-27-60-41(55)66-47-31(49)17-18-32(47)50/h17-18,29,33-36,49-50H,13-16,19-28H2,1-12H3,(H,46,48)/t29-,33-,34+,35-,36?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 947.08 g/mol, XLogP of 4.40, 25 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91373778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).