[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate

C34H52N2O20 — CID 132555462

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCNCCNCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H52N2O20/c1-17(37)47-15-25-27(49-19(3)39)29(51-21(5)41)31(53-23(7)43)33(55-25)45-13-11-35-9-10-36-12-14-46-34-32(54-24(8)44)30(52-22(6)42)28(50-20(4)40)26(56-34)16-48-18(2)38/h25-36H,9-16H2,1-8H3/t25-,26-,27-,28-,29+,30+,31-,32-,33-,34-/m1/s1
InChIKeyNWNMPZMGZOWNPT-CCHDLNLLSA-N
MW808.78 g/mol
LogP-1.63
Rot. Bonds21

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 132555462) has the molecular formula C34H52N2O20 and a molecular weight of 808.78 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate
PubChem CID132555462
Molecular FormulaC34H52N2O20
Molecular Weight808.78 g/mol
Exact Mass808.31
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCNCCNCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H52N2O20/c1-17(37)47-15-25-27(49-19(3)39)29(51-21(5)41)31(53-23(7)43)33(55-25)45-13-11-35-9-10-36-12-14-46-34-32(54-24(8)44)30(52-22(6)42)28(50-20(4)40)26(56-34)16-48-18(2)38/h25-36H,9-16H2,1-8H3/t25-,26-,27-,28-,29+,30+,31-,32-,33-,34-/m1/s1
InChIKeyNWNMPZMGZOWNPT-CCHDLNLLSA-N
XLogP-1.63
TPSA271.38 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.78
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[2-[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]azaniumylideneazanide
CID 163171735
[2-[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylhydrazinylidene]azanide
CID 163171736
[3,4,5-triacetyloxy-6-(2-bromoethoxy)oxan-2-yl]methyl acetate
CID 15298074
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethoxy)oxan-2-yl]methyl acetate
CID 10718565
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907
3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
CID 146938953
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165
[(3R,5R)-3,4,5-triacetyloxy-6-(3-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70911982
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2-chloroethoxy)oxolan-2-yl]methyl acetate
CID 101089484
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 162998935
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 24745387

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate (CID 132555462) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCCNCCNCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate?
The InChIKey is NWNMPZMGZOWNPT-CCHDLNLLSA-N. The full InChI is InChI=1S/C34H52N2O20/c1-17(37)47-15-25-27(49-19(3)39)29(51-21(5)41)31(53-23(7)43)33(55-25)45-13-11-35-9-10-36-12-14-46-34-32(54-24(8)44)30(52-22(6)42)28(50-20(4)40)26(56-34)16-48-18(2)38/h25-36H,9-16H2,1-8H3/t25-,26-,27-,28-,29+,30+,31-,32-,33-,34-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 808.78 g/mol, XLogP of -1.63, 21 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 132555462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).