[(4aR,7R,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (2S)-2-(N-ethoxy-4-methoxyanilino)pentanoate;phenylmethoxyphosphonamidic acid

C36H48N3O12P — CID 88548289

IUPAC[(4aR,7R,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (2S)-2-(N-ethoxy-4-methoxyanilino)pentanoate;phenylmethoxyphosphonamidic acid
SMILESCCC[C@@H](C(=O)O[C@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2OC(O)[C@@H]1NC(C)=O)N(OCC)c1ccc(OC)cc1.NP(=O)(O)OCc1ccccc1
InChIInChI=1S/C29H38N2O9.C7H10NO3P/c1-5-10-22(31(37-6-2)20-13-15-21(35-4)16-14-20)27(33)39-26-24(30-18(3)32)28(34)38-23-17-36-29(40-25(23)26)19-11-8-7-9-12-19;8-12(9,10)11-6-7-4-2-1-3-5-7/h7-9,11-16,22-26,28-29,34H,5-6,10,17H2,1-4H3,(H,30,32);1-5H,6H2,(H3,8,9,10)/t22-,23+,24+,25+,26+,28?,29?;/m0./s1
InChIKeyJHWCDHXIPIFHOC-JHRFKPFHSA-N
MW745.76 g/mol
LogP4.13
Rot. Bonds14

About [(4aR,7R,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (2S)-2-(N-ethoxy-4-methoxyanilino)pentanoate;phenylmethoxyphosphonamidic acid

[(4aR,7R,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (2S)-2-(N-ethoxy-4-methoxyanilino)pentanoate;phenylmethoxyphosphonamidic acid (PubChem CID 88548289) has the molecular formula C36H48N3O12P and a molecular weight of 745.76 g/mol. Its IUPAC name is [(4aR,7R,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (2S)-2-(N-ethoxy-4-methoxyanilino)pentanoate;phenylmethoxyphosphonamidic acid.

Molecular Properties

Compound Name[(4aR,7R,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (2S)-2-(N-ethoxy-4-methoxyanilino)pentanoate;phenylmethoxyphosphonamidic acid
PubChem CID88548289
Molecular FormulaC36H48N3O12P
Molecular Weight745.76 g/mol
Exact Mass745.30
IUPAC Name[(4aR,7R,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (2S)-2-(N-ethoxy-4-methoxyanilino)pentanoate;phenylmethoxyphosphonamidic acid
SMILESCCC[C@@H](C(=O)O[C@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2OC(O)[C@@H]1NC(C)=O)N(OCC)c1ccc(OC)cc1.NP(=O)(O)OCc1ccccc1
InChIInChI=1S/C29H38N2O9.C7H10NO3P/c1-5-10-22(31(37-6-2)20-13-15-21(35-4)16-14-20)27(33)39-26-24(30-18(3)32)28(34)38-23-17-36-29(40-25(23)26)19-11-8-7-9-12-19;8-12(9,10)11-6-7-4-2-1-3-5-7/h7-9,11-16,22-26,28-29,34H,5-6,10,17H2,1-4H3,(H,30,32);1-5H,6H2,(H3,8,9,10)/t22-,23+,24+,25+,26+,28?,29?;/m0./s1
InChIKeyJHWCDHXIPIFHOC-JHRFKPFHSA-N
XLogP4.13
TPSA197.57 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.76
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(4aR,7R,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (2S)-2-(N-ethoxy-4-methoxyanilino)pentanoate;phenylmethoxyphosphonamidic acid with MolForge

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Related Compounds

[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)propanoate;methoxyphosphonamidic acid
CID 88548256
[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)-3-methylbutanoate;methoxyphosphonamidic acid
CID 88548211
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-6-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 15298784
[(4aR,6R,7R,8R,8aS)-7-acetamido-6-bis(phenylmethoxy)phosphoryloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-phenylmethoxytetradecanoate
CID 169432580
[(2R,4aR,6R,7S,8S,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] pentanoate
CID 95304193
N-[(2S,4aR,6S,7R,8R,8aS)-6,8-dihydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11896041
N-[(2R,4aS,6S,7R,8S,8aR)-6,8-dihydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 129441479
[(4aR,6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 70131398
[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)propanoate
CID 88548257
2-[[(4aR,6S,7R,8R,8aR)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 56607150
(2R)-2-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 124761654
[(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate
CID 98045930

Frequently Asked Questions

What is the IUPAC name of [(4aR,7R,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (2S)-2-(N-ethoxy-4-methoxyanilino)pentanoate;phenylmethoxyphosphonamidic acid?
The IUPAC name of [(4aR,7R,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (2S)-2-(N-ethoxy-4-methoxyanilino)pentanoate;phenylmethoxyphosphonamidic acid (CID 88548289) is [(4aR,7R,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (2S)-2-(N-ethoxy-4-methoxyanilino)pentanoate;phenylmethoxyphosphonamidic acid.
What is the SMILES notation for [(4aR,7R,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (2S)-2-(N-ethoxy-4-methoxyanilino)pentanoate;phenylmethoxyphosphonamidic acid?
The canonical SMILES for [(4aR,7R,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (2S)-2-(N-ethoxy-4-methoxyanilino)pentanoate;phenylmethoxyphosphonamidic acid is CCC[C@@H](C(=O)O[C@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2OC(O)[C@@H]1NC(C)=O)N(OCC)c1ccc(OC)cc1.NP(=O)(O)OCc1ccccc1.
What is the InChIKey of [(4aR,7R,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (2S)-2-(N-ethoxy-4-methoxyanilino)pentanoate;phenylmethoxyphosphonamidic acid?
The InChIKey is JHWCDHXIPIFHOC-JHRFKPFHSA-N. The full InChI is InChI=1S/C29H38N2O9.C7H10NO3P/c1-5-10-22(31(37-6-2)20-13-15-21(35-4)16-14-20)27(33)39-26-24(30-18(3)32)28(34)38-23-17-36-29(40-25(23)26)19-11-8-7-9-12-19;8-12(9,10)11-6-7-4-2-1-3-5-7/h7-9,11-16,22-26,28-29,34H,5-6,10,17H2,1-4H3,(H,30,32);1-5H,6H2,(H3,8,9,10)/t22-,23+,24+,25+,26+,28?,29?;/m0./s1.
What are the key properties of [(4aR,7R,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (2S)-2-(N-ethoxy-4-methoxyanilino)pentanoate;phenylmethoxyphosphonamidic acid?
[(4aR,7R,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (2S)-2-(N-ethoxy-4-methoxyanilino)pentanoate;phenylmethoxyphosphonamidic acid has a molecular weight of 745.76 g/mol, XLogP of 4.13, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7R,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (2S)-2-(N-ethoxy-4-methoxyanilino)pentanoate;phenylmethoxyphosphonamidic acid is sourced from PubChem (CID 88548289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).