[(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2S)-2-[3-(2,2-dimethylpropanoyloxy)propyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-methyl-7-phosphanyliminoboranyloxy-6-(2-phosphanyliminoboranyloxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 4-nitrobenzoate

C37H55B2N3O14P2 — CID 155630672

IUPAC[(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2S)-2-[3-(2,2-dimethylpropanoyloxy)propyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-methyl-7-phosphanyliminoboranyloxy-6-(2-phosphanyliminoboranyloxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 4-nitrobenzoate
SMILESCOCC(=O)OCC1=C(C)C[C@H](CCCOC(=O)C(C)(C)C)OC1C[C@@H]1O[C@H]2C[C@@H](O/B=N/P)[C@@H](CCO/B=N/P)O[C@H]2[C@H](C)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C37H55B2N3O14P2/c1-21-16-25(8-7-14-49-36(45)37(3,4)5)52-28(26(21)19-50-32(43)20-48-6)17-30-34(55-35(44)23-9-11-24(12-10-23)42(46)47)22(2)33-31(53-30)18-29(56-39-41-58)27(54-33)13-15-51-38-40-57/h9-12,22,25,27-31,33-34H,7-8,13-20,57-58H2,1-6H3/t22-,25-,27+,28?,29+,30-,31-,33-,34+/m0/s1
InChIKeyQDNQLRPCWKPGQF-MWUIZWALSA-N
MW849.43 g/mol
LogP5.08
Rot. Bonds19

About [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2S)-2-[3-(2,2-dimethylpropanoyloxy)propyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-methyl-7-phosphanyliminoboranyloxy-6-(2-phosphanyliminoboranyloxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 4-nitrobenzoate

[(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2S)-2-[3-(2,2-dimethylpropanoyloxy)propyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-methyl-7-phosphanyliminoboranyloxy-6-(2-phosphanyliminoboranyloxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 4-nitrobenzoate (PubChem CID 155630672) has the molecular formula C37H55B2N3O14P2 and a molecular weight of 849.43 g/mol. Its IUPAC name is [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2S)-2-[3-(2,2-dimethylpropanoyloxy)propyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-methyl-7-phosphanyliminoboranyloxy-6-(2-phosphanyliminoboranyloxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2S)-2-[3-(2,2-dimethylpropanoyloxy)propyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-methyl-7-phosphanyliminoboranyloxy-6-(2-phosphanyliminoboranyloxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 4-nitrobenzoate
PubChem CID155630672
Molecular FormulaC37H55B2N3O14P2
Molecular Weight849.43 g/mol
Exact Mass849.33
IUPAC Name[(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2S)-2-[3-(2,2-dimethylpropanoyloxy)propyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-methyl-7-phosphanyliminoboranyloxy-6-(2-phosphanyliminoboranyloxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 4-nitrobenzoate
SMILESCOCC(=O)OCC1=C(C)C[C@H](CCCOC(=O)C(C)(C)C)OC1C[C@@H]1O[C@H]2C[C@@H](O/B=N/P)[C@@H](CCO/B=N/P)O[C@H]2[C@H](C)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C37H55B2N3O14P2/c1-21-16-25(8-7-14-49-36(45)37(3,4)5)52-28(26(21)19-50-32(43)20-48-6)17-30-34(55-35(44)23-9-11-24(12-10-23)42(46)47)22(2)33-31(53-30)18-29(56-39-41-58)27(54-33)13-15-51-38-40-57/h9-12,22,25,27-31,33-34H,7-8,13-20,57-58H2,1-6H3/t22-,25-,27+,28?,29+,30-,31-,33-,34+/m0/s1
InChIKeyQDNQLRPCWKPGQF-MWUIZWALSA-N
XLogP5.08
TPSA202.14 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.43
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2S)-2-[3-(2,2-dimethylpropanoyloxy)propyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-methyl-7-phosphanyliminoboranyloxy-6-(2-phosphanyliminoboranyloxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 4-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2S)-2-[3-(2,2-dimethylpropanoyloxy)propyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-methyl-7-phosphanyliminoboranyloxy-6-(2-phosphanyliminoboranyloxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 4-nitrobenzoate?
The IUPAC name of [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2S)-2-[3-(2,2-dimethylpropanoyloxy)propyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-methyl-7-phosphanyliminoboranyloxy-6-(2-phosphanyliminoboranyloxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 4-nitrobenzoate (CID 155630672) is [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2S)-2-[3-(2,2-dimethylpropanoyloxy)propyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-methyl-7-phosphanyliminoboranyloxy-6-(2-phosphanyliminoboranyloxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2S)-2-[3-(2,2-dimethylpropanoyloxy)propyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-methyl-7-phosphanyliminoboranyloxy-6-(2-phosphanyliminoboranyloxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2S)-2-[3-(2,2-dimethylpropanoyloxy)propyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-methyl-7-phosphanyliminoboranyloxy-6-(2-phosphanyliminoboranyloxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 4-nitrobenzoate is COCC(=O)OCC1=C(C)C[C@H](CCCOC(=O)C(C)(C)C)OC1C[C@@H]1O[C@H]2C[C@@H](O/B=N/P)[C@@H](CCO/B=N/P)O[C@H]2[C@H](C)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2S)-2-[3-(2,2-dimethylpropanoyloxy)propyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-methyl-7-phosphanyliminoboranyloxy-6-(2-phosphanyliminoboranyloxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 4-nitrobenzoate?
The InChIKey is QDNQLRPCWKPGQF-MWUIZWALSA-N. The full InChI is InChI=1S/C37H55B2N3O14P2/c1-21-16-25(8-7-14-49-36(45)37(3,4)5)52-28(26(21)19-50-32(43)20-48-6)17-30-34(55-35(44)23-9-11-24(12-10-23)42(46)47)22(2)33-31(53-30)18-29(56-39-41-58)27(54-33)13-15-51-38-40-57/h9-12,22,25,27-31,33-34H,7-8,13-20,57-58H2,1-6H3/t22-,25-,27+,28?,29+,30-,31-,33-,34+/m0/s1.
What are the key properties of [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2S)-2-[3-(2,2-dimethylpropanoyloxy)propyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-methyl-7-phosphanyliminoboranyloxy-6-(2-phosphanyliminoboranyloxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 4-nitrobenzoate?
[(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2S)-2-[3-(2,2-dimethylpropanoyloxy)propyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-methyl-7-phosphanyliminoboranyloxy-6-(2-phosphanyliminoboranyloxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 4-nitrobenzoate has a molecular weight of 849.43 g/mol, XLogP of 5.08, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2S)-2-[3-(2,2-dimethylpropanoyloxy)propyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-methyl-7-phosphanyliminoboranyloxy-6-(2-phosphanyliminoboranyloxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 155630672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).