[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[decoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl acetate

C24H42NO12P — CID 134824405

IUPAC[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[decoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCCCOP(=O)(O)OC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C24H42NO12P/c1-6-7-8-9-10-11-12-13-14-33-38(30,31)37-24-21(25-16(2)26)23(35-19(5)29)22(34-18(4)28)20(36-24)15-32-17(3)27/h20-24H,6-15H2,1-5H3,(H,25,26)(H,30,31)/t20-,21-,22-,23-,24?/m1/s1
InChIKeyUZJYNOQKGVMFNA-ZVCDOGERSA-N
MW567.57 g/mol
LogP2.92
Rot. Bonds17

About [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[decoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[decoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl acetate (PubChem CID 134824405) has the molecular formula C24H42NO12P and a molecular weight of 567.57 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[decoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[decoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl acetate
PubChem CID134824405
Molecular FormulaC24H42NO12P
Molecular Weight567.57 g/mol
Exact Mass567.24
IUPAC Name[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[decoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCCCOP(=O)(O)OC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C24H42NO12P/c1-6-7-8-9-10-11-12-13-14-33-38(30,31)37-24-21(25-16(2)26)23(35-19(5)29)22(34-18(4)28)20(36-24)15-32-17(3)27/h20-24H,6-15H2,1-5H3,(H,25,26)(H,30,31)/t20-,21-,22-,23-,24?/m1/s1
InChIKeyUZJYNOQKGVMFNA-ZVCDOGERSA-N
XLogP2.92
TPSA172.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 124722706
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate
CID 7155077
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methoxyethoxy)oxan-2-yl]methyl acetate
CID 10862370
ethyl 9-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynonanoate
CID 70583222
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 134833389
[5-acetamido-3,4-diacetyloxy-6-(2-ethoxyethoxy)oxan-2-yl]methyl acetate
CID 163952927
[(2R,3R,4R,5R,6R,7R)-6-acetamido-3,4,5-triacetyloxy-7-methoxyoxepan-2-yl]methyl acetate
CID 102422064

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[decoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[decoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl acetate (CID 134824405) is [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[decoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[decoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[decoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl acetate is CCCCCCCCCCOP(=O)(O)OC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[decoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl acetate?
The InChIKey is UZJYNOQKGVMFNA-ZVCDOGERSA-N. The full InChI is InChI=1S/C24H42NO12P/c1-6-7-8-9-10-11-12-13-14-33-38(30,31)37-24-21(25-16(2)26)23(35-19(5)29)22(34-18(4)28)20(36-24)15-32-17(3)27/h20-24H,6-15H2,1-5H3,(H,25,26)(H,30,31)/t20-,21-,22-,23-,24?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[decoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[decoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl acetate has a molecular weight of 567.57 g/mol, XLogP of 2.92, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[decoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134824405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).