[(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

C30H45NO14 — CID 155433702

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@@H](OCCOCCOCCOCC(O)COCc2ccccc2)[C@H](CC(N)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C30H45NO14/c1-20(32)42-19-26-29(44-22(3)34)28(43-21(2)33)25(15-27(31)36)30(45-26)41-14-13-38-10-9-37-11-12-39-17-24(35)18-40-16-23-7-5-4-6-8-23/h4-8,24-26,28-30,35H,9-19H2,1-3H3,(H2,31,36)/t24?,25-,26-,28-,29+,30-/m1/s1
InChIKeyFCMBJQHHQRRXNJ-CAALVEDNSA-N
MW643.68 g/mol
LogP0.27
Rot. Bonds22

About [(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

[(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 (PubChem CID 155433702) has the molecular formula C30H45NO14 and a molecular weight of 643.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155433702
Molecular FormulaC30H45NO14
Molecular Weight643.68 g/mol
Exact Mass643.28
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@@H](OCCOCCOCCOCC(O)COCc2ccccc2)[C@H](CC(N)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C30H45NO14/c1-20(32)42-19-26-29(44-22(3)34)28(43-21(2)33)25(15-27(31)36)30(45-26)41-14-13-38-10-9-37-11-12-39-17-24(35)18-40-16-23-7-5-4-6-8-23/h4-8,24-26,28-30,35H,9-19H2,1-3H3,(H2,31,36)/t24?,25-,26-,28-,29+,30-/m1/s1
InChIKeyFCMBJQHHQRRXNJ-CAALVEDNSA-N
XLogP0.27
TPSA197.60 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.68
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-[2-[2-[2-(2-hydroxy-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]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-[3-(2-hydroxy-3-phenylmethoxypropoxy)tridecoxy]oxan-2-yl]methyl acetate
CID 155433793
[(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
phenylmethoxymethylbenzene;[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[1-hydroxy-2-(2-hydroxyethoxy)ethyl]oxan-2-yl]methyl acetate
CID 67929786
benzyl 2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetate;methane
CID 157364947
[(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
[(2S,3R,4S,5S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-carbamoyloxyoxan-2-yl]oxy-6-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 118887957
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-3-phenylmethoxy-6-[(2R,3S,4S,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 118869927
[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118869888
[(2R,3S,4S,5R,6R)-3-acetyloxy-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11858571
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@@H](OCCOCCOCCOCC(O)COCc2ccccc2)[C@H](CC(N)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is FCMBJQHHQRRXNJ-CAALVEDNSA-N. The full InChI is InChI=1S/C30H45NO14/c1-20(32)42-19-26-29(44-22(3)34)28(43-21(2)33)25(15-27(31)36)30(45-26)41-14-13-38-10-9-37-11-12-39-17-24(35)18-40-16-23-7-5-4-6-8-23/h4-8,24-26,28-30,35H,9-19H2,1-3H3,(H2,31,36)/t24?,25-,26-,28-,29+,30-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 643.68 g/mol, XLogP of 0.27, 22 rotatable bonds, 2 hydrogen bond donors, and 14 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-[2-[2-[2-(2-hydroxy-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 155433702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).