[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-(2-hydroxy-3-phenylmethoxypropoxy)tridecoxy]oxan-2-yl]methyl acetate

C37H59NO12 — CID 155433793

IUPAC[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-(2-hydroxy-3-phenylmethoxypropoxy)tridecoxy]oxan-2-yl]methyl acetate
SMILESCCCCCCCCCCC(CCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1CC(N)=O)OCC(O)COCc1ccccc1
InChIInChI=1S/C37H59NO12/c1-5-6-7-8-9-10-11-15-18-31(47-24-30(42)23-44-22-29-16-13-12-14-17-29)19-20-45-37-32(21-34(38)43)35(48-27(3)40)36(49-28(4)41)33(50-37)25-46-26(2)39/h12-14,16-17,30-33,35-37,42H,5-11,15,18-25H2,1-4H3,(H2,38,43)/t30?,31?,32-,33-,35-,36+,37-/m1/s1
InChIKeyNVEARAMCPKEZJD-LZQBKQMPSA-N
MW709.87 g/mol
LogP4.53
Rot. Bonds26

About [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-(2-hydroxy-3-phenylmethoxypropoxy)tridecoxy]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-(2-hydroxy-3-phenylmethoxypropoxy)tridecoxy]oxan-2-yl]methyl acetate (PubChem CID 155433793) has the molecular formula C37H59NO12 and a molecular weight of 709.87 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-(2-hydroxy-3-phenylmethoxypropoxy)tridecoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-(2-hydroxy-3-phenylmethoxypropoxy)tridecoxy]oxan-2-yl]methyl acetate
PubChem CID155433793
Molecular FormulaC37H59NO12
Molecular Weight709.87 g/mol
Exact Mass709.40
IUPAC Name[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-(2-hydroxy-3-phenylmethoxypropoxy)tridecoxy]oxan-2-yl]methyl acetate
SMILESCCCCCCCCCCC(CCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1CC(N)=O)OCC(O)COCc1ccccc1
InChIInChI=1S/C37H59NO12/c1-5-6-7-8-9-10-11-15-18-31(47-24-30(42)23-44-22-29-16-13-12-14-17-29)19-20-45-37-32(21-34(38)43)35(48-27(3)40)36(49-28(4)41)33(50-37)25-46-26(2)39/h12-14,16-17,30-33,35-37,42H,5-11,15,18-25H2,1-4H3,(H2,38,43)/t30?,31?,32-,33-,35-,36+,37-/m1/s1
InChIKeyNVEARAMCPKEZJD-LZQBKQMPSA-N
XLogP4.53
TPSA179.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.87
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-(2-hydroxy-3-phenylmethoxypropoxy)tridecoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[2-[2-[2-(2-hydroxy-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 155433702
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10952100
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102251619
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70521523
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-decoxy-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11967169
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(hexadecylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate
CID 70492027
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(pentylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate
CID 70508175
benzyl 2-amino-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyhexanoate
CID 91578157
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R)-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4-bis(phenylmethoxy)butan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10844164
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[3,4-diacetyloxy-6-[2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 162995087

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-(2-hydroxy-3-phenylmethoxypropoxy)tridecoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-(2-hydroxy-3-phenylmethoxypropoxy)tridecoxy]oxan-2-yl]methyl acetate (CID 155433793) is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-(2-hydroxy-3-phenylmethoxypropoxy)tridecoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-(2-hydroxy-3-phenylmethoxypropoxy)tridecoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-(2-hydroxy-3-phenylmethoxypropoxy)tridecoxy]oxan-2-yl]methyl acetate is CCCCCCCCCCC(CCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1CC(N)=O)OCC(O)COCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-(2-hydroxy-3-phenylmethoxypropoxy)tridecoxy]oxan-2-yl]methyl acetate?
The InChIKey is NVEARAMCPKEZJD-LZQBKQMPSA-N. The full InChI is InChI=1S/C37H59NO12/c1-5-6-7-8-9-10-11-15-18-31(47-24-30(42)23-44-22-29-16-13-12-14-17-29)19-20-45-37-32(21-34(38)43)35(48-27(3)40)36(49-28(4)41)33(50-37)25-46-26(2)39/h12-14,16-17,30-33,35-37,42H,5-11,15,18-25H2,1-4H3,(H2,38,43)/t30?,31?,32-,33-,35-,36+,37-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-(2-hydroxy-3-phenylmethoxypropoxy)tridecoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-(2-hydroxy-3-phenylmethoxypropoxy)tridecoxy]oxan-2-yl]methyl acetate has a molecular weight of 709.87 g/mol, XLogP of 4.53, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-(2-hydroxy-3-phenylmethoxypropoxy)tridecoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 155433793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).