[(3S,6S)-5-acetamido-6-[(3S,6S)-5-acetamido-6-(diethoxyphosphorylmethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate

C41H57N2O16P — CID 138982656

IUPAC[(3S,6S)-5-acetamido-6-[(3S,6S)-5-acetamido-6-(diethoxyphosphorylmethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCCOP(=O)(C[C@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(OCc2ccccc2)C1NC(C)=O)OCC
InChIInChI=1S/C41H57N2O16P/c1-8-53-60(49,54-9-2)24-34-35(42-25(3)44)39(52-21-31-18-14-11-15-19-31)37(32(57-34)22-50-20-30-16-12-10-13-17-30)59-41-36(43-26(4)45)40(56-29(7)48)38(55-28(6)47)33(58-41)23-51-27(5)46/h10-19,32-41H,8-9,20-24H2,1-7H3,(H,42,44)(H,43,45)/t32?,33?,34-,35?,36?,37-,38-,39?,40?,41+/m1/s1
InChIKeyNHJVPTDHWCXDMN-RVHSMHDJSA-N
MW864.88 g/mol
LogP3.37
Rot. Bonds21

About [(3S,6S)-5-acetamido-6-[(3S,6S)-5-acetamido-6-(diethoxyphosphorylmethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate

[(3S,6S)-5-acetamido-6-[(3S,6S)-5-acetamido-6-(diethoxyphosphorylmethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 138982656) has the molecular formula C41H57N2O16P and a molecular weight of 864.88 g/mol. Its IUPAC name is [(3S,6S)-5-acetamido-6-[(3S,6S)-5-acetamido-6-(diethoxyphosphorylmethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-5-acetamido-6-[(3S,6S)-5-acetamido-6-(diethoxyphosphorylmethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
PubChem CID138982656
Molecular FormulaC41H57N2O16P
Molecular Weight864.88 g/mol
Exact Mass864.34
IUPAC Name[(3S,6S)-5-acetamido-6-[(3S,6S)-5-acetamido-6-(diethoxyphosphorylmethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCCOP(=O)(C[C@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(OCc2ccccc2)C1NC(C)=O)OCC
InChIInChI=1S/C41H57N2O16P/c1-8-53-60(49,54-9-2)24-34-35(42-25(3)44)39(52-21-31-18-14-11-15-19-31)37(32(57-34)22-50-20-30-16-12-10-13-17-30)59-41-36(43-26(4)45)40(56-29(7)48)38(55-28(6)47)33(58-41)23-51-27(5)46/h10-19,32-41H,8-9,20-24H2,1-7H3,(H,42,44)(H,43,45)/t32?,33?,34-,35?,36?,37-,38-,39?,40?,41+/m1/s1
InChIKeyNHJVPTDHWCXDMN-RVHSMHDJSA-N
XLogP3.37
TPSA218.78 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.88
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(3S,6S)-5-acetamido-6-[(3S,6S)-5-acetamido-6-(diethoxyphosphorylmethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
[4-[3-acetamido-5-[4-[3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[5-acetamido-6-[3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl acetate
CID 177416555
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11274104
[6-[5-acetamido-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 162932278
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate
CID 46237564
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] diethyl phosphate
CID 102400274
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 10819280
N-[(2S,3S,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 101430538
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
methyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 101470519

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-5-acetamido-6-[(3S,6S)-5-acetamido-6-(diethoxyphosphorylmethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6S)-5-acetamido-6-[(3S,6S)-5-acetamido-6-(diethoxyphosphorylmethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 138982656) is [(3S,6S)-5-acetamido-6-[(3S,6S)-5-acetamido-6-(diethoxyphosphorylmethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-5-acetamido-6-[(3S,6S)-5-acetamido-6-(diethoxyphosphorylmethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-5-acetamido-6-[(3S,6S)-5-acetamido-6-(diethoxyphosphorylmethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate is CCOP(=O)(C[C@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(OCc2ccccc2)C1NC(C)=O)OCC.
What is the InChIKey of [(3S,6S)-5-acetamido-6-[(3S,6S)-5-acetamido-6-(diethoxyphosphorylmethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is NHJVPTDHWCXDMN-RVHSMHDJSA-N. The full InChI is InChI=1S/C41H57N2O16P/c1-8-53-60(49,54-9-2)24-34-35(42-25(3)44)39(52-21-31-18-14-11-15-19-31)37(32(57-34)22-50-20-30-16-12-10-13-17-30)59-41-36(43-26(4)45)40(56-29(7)48)38(55-28(6)47)33(58-41)23-51-27(5)46/h10-19,32-41H,8-9,20-24H2,1-7H3,(H,42,44)(H,43,45)/t32?,33?,34-,35?,36?,37-,38-,39?,40?,41+/m1/s1.
What are the key properties of [(3S,6S)-5-acetamido-6-[(3S,6S)-5-acetamido-6-(diethoxyphosphorylmethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate?
[(3S,6S)-5-acetamido-6-[(3S,6S)-5-acetamido-6-(diethoxyphosphorylmethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 864.88 g/mol, XLogP of 3.37, 21 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-5-acetamido-6-[(3S,6S)-5-acetamido-6-(diethoxyphosphorylmethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 138982656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).