N-[(2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]acetamide

C48H50NO21P5 — CID 10975258

IUPACN-[(2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]acetamide
SMILESCC(=O)NC1[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H](OP2(=O)OCc3ccccc3CO2)C(OP2(=O)OCc3ccccc3CO2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H]1OP1(=O)OCc2ccccc2CO1
InChIInChI=1S/C48H50NO21P5/c1-32(50)49-43-44(66-71(51)56-22-33-12-2-3-13-34(33)23-57-71)46(68-73(53)60-26-37-16-6-7-17-38(37)27-61-73)48(70-75(55)64-30-41-20-10-11-21-42(41)31-65-75)47(69-74(54)62-28-39-18-8-9-19-40(39)29-63-74)45(43)67-72(52)58-24-35-14-4-5-15-36(35)25-59-72/h2-21,43-48H,22-31H2,1H3,(H,49,50)/t43?,44-,45+,46-,47-,48?/m0/s1
InChIKeyXXUOXTRPPBGGTQ-INOJUZTLSA-N
MW1131.78 g/mol
LogP10.71
Rot. Bonds11

About N-[(2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]acetamide

N-[(2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]acetamide (PubChem CID 10975258) has the molecular formula C48H50NO21P5 and a molecular weight of 1131.78 g/mol. Its IUPAC name is N-[(2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]acetamide
PubChem CID10975258
Molecular FormulaC48H50NO21P5
Molecular Weight1131.78 g/mol
Exact Mass1131.16
IUPAC NameN-[(2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]acetamide
SMILESCC(=O)NC1[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H](OP2(=O)OCc3ccccc3CO2)C(OP2(=O)OCc3ccccc3CO2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H]1OP1(=O)OCc2ccccc2CO1
InChIInChI=1S/C48H50NO21P5/c1-32(50)49-43-44(66-71(51)56-22-33-12-2-3-13-34(33)23-57-71)46(68-73(53)60-26-37-16-6-7-17-38(37)27-61-73)48(70-75(55)64-30-41-20-10-11-21-42(41)31-65-75)47(69-74(54)62-28-39-18-8-9-19-40(39)29-63-74)45(43)67-72(52)58-24-35-14-4-5-15-36(35)25-59-72/h2-21,43-48H,22-31H2,1H3,(H,49,50)/t43?,44-,45+,46-,47-,48?/m0/s1
InChIKeyXXUOXTRPPBGGTQ-INOJUZTLSA-N
XLogP10.71
TPSA252.90 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.78
LogP ≤ 510.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]acetamide?
The IUPAC name of N-[(2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]acetamide (CID 10975258) is N-[(2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]acetamide.
What is the SMILES notation for N-[(2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]acetamide?
The canonical SMILES for N-[(2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]acetamide is CC(=O)NC1[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H](OP2(=O)OCc3ccccc3CO2)C(OP2(=O)OCc3ccccc3CO2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H]1OP1(=O)OCc2ccccc2CO1.
What is the InChIKey of N-[(2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]acetamide?
The InChIKey is XXUOXTRPPBGGTQ-INOJUZTLSA-N. The full InChI is InChI=1S/C48H50NO21P5/c1-32(50)49-43-44(66-71(51)56-22-33-12-2-3-13-34(33)23-57-71)46(68-73(53)60-26-37-16-6-7-17-38(37)27-61-73)48(70-75(55)64-30-41-20-10-11-21-42(41)31-65-75)47(69-74(54)62-28-39-18-8-9-19-40(39)29-63-74)45(43)67-72(52)58-24-35-14-4-5-15-36(35)25-59-72/h2-21,43-48H,22-31H2,1H3,(H,49,50)/t43?,44-,45+,46-,47-,48?/m0/s1.
What are the key properties of N-[(2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]acetamide?
N-[(2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]acetamide has a molecular weight of 1131.78 g/mol, XLogP of 10.71, 11 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]acetamide is sourced from PubChem (CID 10975258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).