[3-(3-acetamido-4-acetyloxy-6-diethoxyphosphoryloxan-2-yl)-2,3-diacetyloxypropyl] acetate

C22H36NO13P — CID 123897991

IUPAC[3-(3-acetamido-4-acetyloxy-6-diethoxyphosphoryloxan-2-yl)-2,3-diacetyloxypropyl] acetate
SMILESCCOP(=O)(OCC)C1CC(OC(C)=O)C(NC(C)=O)C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C22H36NO13P/c1-8-31-37(29,32-9-2)19-10-17(33-14(5)26)20(23-12(3)24)22(36-19)21(35-16(7)28)18(34-15(6)27)11-30-13(4)25/h17-22H,8-11H2,1-7H3,(H,23,24)
InChIKeyCKAUYFNPDWRENM-UHFFFAOYSA-N
MW553.50 g/mol
LogP1.23
Rot. Bonds13

About [3-(3-acetamido-4-acetyloxy-6-diethoxyphosphoryloxan-2-yl)-2,3-diacetyloxypropyl] acetate

[3-(3-acetamido-4-acetyloxy-6-diethoxyphosphoryloxan-2-yl)-2,3-diacetyloxypropyl] acetate (PubChem CID 123897991) has the molecular formula C22H36NO13P and a molecular weight of 553.50 g/mol. Its IUPAC name is [3-(3-acetamido-4-acetyloxy-6-diethoxyphosphoryloxan-2-yl)-2,3-diacetyloxypropyl] acetate.

Molecular Properties

Compound Name[3-(3-acetamido-4-acetyloxy-6-diethoxyphosphoryloxan-2-yl)-2,3-diacetyloxypropyl] acetate
PubChem CID123897991
Molecular FormulaC22H36NO13P
Molecular Weight553.50 g/mol
Exact Mass553.19
IUPAC Name[3-(3-acetamido-4-acetyloxy-6-diethoxyphosphoryloxan-2-yl)-2,3-diacetyloxypropyl] acetate
SMILESCCOP(=O)(OCC)C1CC(OC(C)=O)C(NC(C)=O)C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C22H36NO13P/c1-8-31-37(29,32-9-2)19-10-17(33-14(5)26)20(23-12(3)24)22(36-19)21(35-16(7)28)18(34-15(6)27)11-30-13(4)25/h17-22H,8-11H2,1-7H3,(H,23,24)
InChIKeyCKAUYFNPDWRENM-UHFFFAOYSA-N
XLogP1.23
TPSA179.06 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.50
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-acetamido-4,6-diacetyloxyoxan-2-yl)-2,3-diacetyloxypropyl] acetate
CID 54358673
ethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 122404617
[5-acetamido-4-acetyloxy-6-(1,2,3-triacetyloxypropyl)oxan-2-yl]oxy-hydroxy-oxophosphanium
CID 67481564
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-diethoxyphosphoryloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102096162
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-diethoxyphosphoryloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11296582
(2R,4R,5R)-5-acetamido-4-acetyloxy-2-amino-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylic acid
CID 126723506
methyl (2S,4R,5R)-5-acetamido-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 130335613
methyl (2S,5R)-5-acetamido-4-acetyloxy-2-ethoxycarbothioylsulfanyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 89196166
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-ethoxycarbothioylsulfanyl-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10722214
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-ethoxycarbothioylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11082544
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 12897688
(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid
CID 86757715

Frequently Asked Questions

What is the IUPAC name of [3-(3-acetamido-4-acetyloxy-6-diethoxyphosphoryloxan-2-yl)-2,3-diacetyloxypropyl] acetate?
The IUPAC name of [3-(3-acetamido-4-acetyloxy-6-diethoxyphosphoryloxan-2-yl)-2,3-diacetyloxypropyl] acetate (CID 123897991) is [3-(3-acetamido-4-acetyloxy-6-diethoxyphosphoryloxan-2-yl)-2,3-diacetyloxypropyl] acetate.
What is the SMILES notation for [3-(3-acetamido-4-acetyloxy-6-diethoxyphosphoryloxan-2-yl)-2,3-diacetyloxypropyl] acetate?
The canonical SMILES for [3-(3-acetamido-4-acetyloxy-6-diethoxyphosphoryloxan-2-yl)-2,3-diacetyloxypropyl] acetate is CCOP(=O)(OCC)C1CC(OC(C)=O)C(NC(C)=O)C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1.
What is the InChIKey of [3-(3-acetamido-4-acetyloxy-6-diethoxyphosphoryloxan-2-yl)-2,3-diacetyloxypropyl] acetate?
The InChIKey is CKAUYFNPDWRENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36NO13P/c1-8-31-37(29,32-9-2)19-10-17(33-14(5)26)20(23-12(3)24)22(36-19)21(35-16(7)28)18(34-15(6)27)11-30-13(4)25/h17-22H,8-11H2,1-7H3,(H,23,24).
What are the key properties of [3-(3-acetamido-4-acetyloxy-6-diethoxyphosphoryloxan-2-yl)-2,3-diacetyloxypropyl] acetate?
[3-(3-acetamido-4-acetyloxy-6-diethoxyphosphoryloxan-2-yl)-2,3-diacetyloxypropyl] acetate has a molecular weight of 553.50 g/mol, XLogP of 1.23, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-acetamido-4-acetyloxy-6-diethoxyphosphoryloxan-2-yl)-2,3-diacetyloxypropyl] acetate is sourced from PubChem (CID 123897991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).