[(1R,2S,3R,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[(2R,3R,6S)-6-[[[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbutan-2-yl]oxy-formylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid

C46H81N5O19 — CID 89421185

About [(1R,2S,3R,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[(2R,3R,6S)-6-[[[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbutan-2-yl]oxy-formylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid

[(1R,2S,3R,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[(2R,3R,6S)-6-[[[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbutan-2-yl]oxy-formylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid (PubChem CID 89421185) has the molecular formula C46H81N5O19 and a molecular weight of 1008.17 g/mol. Its IUPAC name is [(1R,2S,3R,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[(2R,3R,6S)-6-[[[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbutan-2-yl]oxy-formylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [(1R,2S,3R,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[(2R,3R,6S)-6-[[[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbutan-2-yl]oxy-formylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
• PubChem CID: 89421185
• Molecular Formula: C46H81N5O19
• Molecular Weight: 1008.17 g/mol
• Exact Mass: 1007.55
• IUPAC Name: [(1R,2S,3R,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[(2R,3R,6S)-6-[[[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbutan-2-yl]oxy-formylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](O)[C@H](O[C@H]3O[C@H](CN(C=O)OC(C)(C)CC[C@@H]4COC(C)(C)O4)CC[C@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)O)OC[C@]1(C)O
• InChI: InChI=1S/C46H81N5O19/c1-41(2,3)67-38(57)48-27-17-16-25(21-51(24-52)70-44(10,11)19-18-26-22-62-45(12,13)66-26)63-35(27)64-33-29(49-39(58)68-42(4,5)6)20-28(47-37(55)56)32(30(33)53)65-36-31(54)34(46(14,60)23-61-36)50(15)40(59)69-43(7,8)9/h24-36,47,53-54,60H,16-23H2,1-15H3,(H,48,57)(H,49,58)(H,55,56)/t25-,26+,27+,28+,29-,30-,31+,32-,33+,34+,35+,36+,46-/m0/s1
• InChIKey: RLFYTSMJFXMYKX-PHPLTLJRSA-N
• XLogP: 3.25
• TPSA: 301.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.17
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[(2R,3R,6S)-6-[[[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbutan-2-yl]oxy-formylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?

The IUPAC name of [(1R,2S,3R,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[(2R,3R,6S)-6-[[[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbutan-2-yl]oxy-formylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid (CID 89421185) is [(1R,2S,3R,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[(2R,3R,6S)-6-[[[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbutan-2-yl]oxy-formylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid.

What is the SMILES notation for [(1R,2S,3R,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[(2R,3R,6S)-6-[[[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbutan-2-yl]oxy-formylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?

The canonical SMILES for [(1R,2S,3R,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[(2R,3R,6S)-6-[[[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbutan-2-yl]oxy-formylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid is CN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](O)[C@H](O[C@H]3O[C@H](CN(C=O)OC(C)(C)CC[C@@H]4COC(C)(C)O4)CC[C@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)O)OC[C@]1(C)O.

What is the InChIKey of [(1R,2S,3R,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[(2R,3R,6S)-6-[[[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbutan-2-yl]oxy-formylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?

The InChIKey is RLFYTSMJFXMYKX-PHPLTLJRSA-N. The full InChI is InChI=1S/C46H81N5O19/c1-41(2,3)67-38(57)48-27-17-16-25(21-51(24-52)70-44(10,11)19-18-26-22-62-45(12,13)66-26)63-35(27)64-33-29(49-39(58)68-42(4,5)6)20-28(47-37(55)56)32(30(33)53)65-36-31(54)34(46(14,60)23-61-36)50(15)40(59)69-43(7,8)9/h24-36,47,53-54,60H,16-23H2,1-15H3,(H,48,57)(H,49,58)(H,55,56)/t25-,26+,27+,28+,29-,30-,31+,32-,33+,34+,35+,36+,46-/m0/s1.

What are the key properties of [(1R,2S,3R,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[(2R,3R,6S)-6-[[[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbutan-2-yl]oxy-formylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?

[(1R,2S,3R,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[(2R,3R,6S)-6-[[[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbutan-2-yl]oxy-formylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid has a molecular weight of 1008.17 g/mol, XLogP of 3.25, 16 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,4R,5S)-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[(2R,3R,6S)-6-[[[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbutan-2-yl]oxy-formylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid is sourced from PubChem (CID 89421185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).