[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[3-[(1-amino-2-methyl-1-oxopropan-2-yl)-(2-nitrophenyl)sulfonylamino]propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate

C41H53N5O16S — CID 86633228

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[3-[(1-amino-2-methyl-1-oxopropan-2-yl)-(2-nitrophenyl)sulfonylamino]propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[3-[(1-amino-2-methyl-1-oxopropan-2-yl)-(2-nitrophenyl)sulfonylamino]propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 86633228) has the molecular formula C41H53N5O16S and a molecular weight of 903.96 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[3-[(1-amino-2-methyl-1-oxopropan-2-yl)-(2-nitrophenyl)sulfonylamino]propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[3-[(1-amino-2-methyl-1-oxopropan-2-yl)-(2-nitrophenyl)sulfonylamino]propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 86633228
• Molecular Formula: C41H53N5O16S
• Molecular Weight: 903.96 g/mol
• Exact Mass: 903.32
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[3-[(1-amino-2-methyl-1-oxopropan-2-yl)-(2-nitrophenyl)sulfonylamino]propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(OCCCN(C(C)(C)C(N)=O)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C41H53N5O16S/c1-22(2)34-30(38(44-43-34)62-39-37(60-27(7)50)36(59-26(6)49)35(58-25(5)48)32(61-39)21-57-24(4)47)20-28-15-16-29(19-23(28)3)56-18-12-17-45(41(8,9)40(42)51)63(54,55)33-14-11-10-13-31(33)46(52)53/h10-11,13-16,19,22,32,35-37,39H,12,17-18,20-21H2,1-9H3,(H2,42,51)(H,43,44)/t32-,35-,36+,37-,39+/m1/s1
• InChIKey: HRTONKQMXXTSSP-PDTCTMLJSA-N
• XLogP: 3.53
• TPSA: 285.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.96
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[3-[(1-amino-2-methyl-1-oxopropan-2-yl)-(2-nitrophenyl)sulfonylamino]propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[3-[(1-amino-2-methyl-1-oxopropan-2-yl)-(2-nitrophenyl)sulfonylamino]propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (CID 86633228) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[3-[(1-amino-2-methyl-1-oxopropan-2-yl)-(2-nitrophenyl)sulfonylamino]propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[3-[(1-amino-2-methyl-1-oxopropan-2-yl)-(2-nitrophenyl)sulfonylamino]propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[3-[(1-amino-2-methyl-1-oxopropan-2-yl)-(2-nitrophenyl)sulfonylamino]propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(OCCCN(C(C)(C)C(N)=O)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[3-[(1-amino-2-methyl-1-oxopropan-2-yl)-(2-nitrophenyl)sulfonylamino]propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is HRTONKQMXXTSSP-PDTCTMLJSA-N. The full InChI is InChI=1S/C41H53N5O16S/c1-22(2)34-30(38(44-43-34)62-39-37(60-27(7)50)36(59-26(6)49)35(58-25(5)48)32(61-39)21-57-24(4)47)20-28-15-16-29(19-23(28)3)56-18-12-17-45(41(8,9)40(42)51)63(54,55)33-14-11-10-13-31(33)46(52)53/h10-11,13-16,19,22,32,35-37,39H,12,17-18,20-21H2,1-9H3,(H2,42,51)(H,43,44)/t32-,35-,36+,37-,39+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[3-[(1-amino-2-methyl-1-oxopropan-2-yl)-(2-nitrophenyl)sulfonylamino]propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[3-[(1-amino-2-methyl-1-oxopropan-2-yl)-(2-nitrophenyl)sulfonylamino]propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 903.96 g/mol, XLogP of 3.53, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[3-[(1-amino-2-methyl-1-oxopropan-2-yl)-(2-nitrophenyl)sulfonylamino]propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 86633228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).