[(2S,4S,5R)-2-[(3R,4R,6R)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate

C28H39N3O9 — CID 58242428

IUPAC[(2S,4S,5R)-2-[(3R,4R,6R)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate
SMILESCCC1O[C@@H](OC)C(N=[N+]=[N-])[C@@H](C)[C@H]1O[C@@H]1OC(C)[C@H](OC(=O)CCC(C)=O)[C@H](C)C1OC(=O)c1ccccc1
InChIInChI=1S/C28H39N3O9/c1-7-20-24(16(3)22(30-31-29)27(35-6)37-20)40-28-25(39-26(34)19-11-9-8-10-12-19)17(4)23(18(5)36-28)38-21(33)14-13-15(2)32/h8-12,16-18,20,22-25,27-28H,7,13-14H2,1-6H3/t16-,17+,18?,20?,22?,23-,24-,25?,27-,28+/m1/s1
InChIKeyRBGJYRSYKYJXQY-SLESUVMCSA-N
MW561.63 g/mol
LogP4.36
Rot. Bonds11

About [(2S,4S,5R)-2-[(3R,4R,6R)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate

[(2S,4S,5R)-2-[(3R,4R,6R)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate (PubChem CID 58242428) has the molecular formula C28H39N3O9 and a molecular weight of 561.63 g/mol. Its IUPAC name is [(2S,4S,5R)-2-[(3R,4R,6R)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,4S,5R)-2-[(3R,4R,6R)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate
PubChem CID58242428
Molecular FormulaC28H39N3O9
Molecular Weight561.63 g/mol
Exact Mass561.27
IUPAC Name[(2S,4S,5R)-2-[(3R,4R,6R)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate
SMILESCCC1O[C@@H](OC)C(N=[N+]=[N-])[C@@H](C)[C@H]1O[C@@H]1OC(C)[C@H](OC(=O)CCC(C)=O)[C@H](C)C1OC(=O)c1ccccc1
InChIInChI=1S/C28H39N3O9/c1-7-20-24(16(3)22(30-31-29)27(35-6)37-20)40-28-25(39-26(34)19-11-9-8-10-12-19)17(4)23(18(5)36-28)38-21(33)14-13-15(2)32/h8-12,16-18,20,22-25,27-28H,7,13-14H2,1-6H3/t16-,17+,18?,20?,22?,23-,24-,25?,27-,28+/m1/s1
InChIKeyRBGJYRSYKYJXQY-SLESUVMCSA-N
XLogP4.36
TPSA155.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.63
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2S,4S,5R)-2-[(3R,4R,6R)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-5-[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-2-[(3S,5S,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-methyloxan-3-yl]oxy-4-methyloxan-3-yl] benzoate
CID 118944828
[(2R,4S,5R)-6-acetyl-2-[(3R,4R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] 4-oxopentanoate
CID 58242452
[(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate
CID 89457548
[(2R,4S,5S)-2-hydroxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate
CID 69087163
[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 161354385
[(3S,4R,6S)-3-[(2R,3S,5S)-6-acetyl-3-benzoyloxy-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl benzoate
CID 158781291
[(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 91571162
[(2S,4S,5R)-2-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-2,4-dimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate
CID 118014875
(3S,5S,6R)-6-[(3S,5S,6S)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
CID 118944847
(2R,4S,5S)-3-azido-2-[(3S,4S,6S)-6-[(3S,4R)-5-azido-2-ethyl-4-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;carbon dioxide;methyl (3S,4S,6R)-3-[(2R,4R,5S)-3-azido-5-[(2S,4S,5S)-5-[(2R,4S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4,6-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-[(3S,4R,6R)-5-azido-2-(benzoyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-5-benzoyloxy-4-methyloxane-2-carboxylate;methyl (3S,4S,6R)-6-[(3S,4R,6S)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-benzoyloxy-3-hydroxy-4-methyloxane-2-carboxylate
CID 159548883
[(2S,4S,5S)-2-[(3S,4R,6R)-5-azido-6-[(2S,3R,6S)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6-dimethyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;[(5R,6S)-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate;[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate;pentakis(carbon dioxide)
CID 161354384
[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-2-[(3R,4R,6R)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate?
The IUPAC name of [(2S,4S,5R)-2-[(3R,4R,6R)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate (CID 58242428) is [(2S,4S,5R)-2-[(3R,4R,6R)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate.
What is the SMILES notation for [(2S,4S,5R)-2-[(3R,4R,6R)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate?
The canonical SMILES for [(2S,4S,5R)-2-[(3R,4R,6R)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate is CCC1O[C@@H](OC)C(N=[N+]=[N-])[C@@H](C)[C@H]1O[C@@H]1OC(C)[C@H](OC(=O)CCC(C)=O)[C@H](C)C1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,4S,5R)-2-[(3R,4R,6R)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate?
The InChIKey is RBGJYRSYKYJXQY-SLESUVMCSA-N. The full InChI is InChI=1S/C28H39N3O9/c1-7-20-24(16(3)22(30-31-29)27(35-6)37-20)40-28-25(39-26(34)19-11-9-8-10-12-19)17(4)23(18(5)36-28)38-21(33)14-13-15(2)32/h8-12,16-18,20,22-25,27-28H,7,13-14H2,1-6H3/t16-,17+,18?,20?,22?,23-,24-,25?,27-,28+/m1/s1.
What are the key properties of [(2S,4S,5R)-2-[(3R,4R,6R)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate?
[(2S,4S,5R)-2-[(3R,4R,6R)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate has a molecular weight of 561.63 g/mol, XLogP of 4.36, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-2-[(3R,4R,6R)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate is sourced from PubChem (CID 58242428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).