[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-[(3R,6S)-6-[(2-hydroxyethylamino)methyl]oxan-3-yl]carbamic acid

C42H74N6O19 — CID 89421401

About [(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-[(3R,6S)-6-[(2-hydroxyethylamino)methyl]oxan-3-yl]carbamic acid

[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-[(3R,6S)-6-[(2-hydroxyethylamino)methyl]oxan-3-yl]carbamic acid (PubChem CID 89421401) has the molecular formula C42H74N6O19 and a molecular weight of 967.08 g/mol. Its IUPAC name is [(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-[(3R,6S)-6-[(2-hydroxyethylamino)methyl]oxan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-[(3R,6S)-6-[(2-hydroxyethylamino)methyl]oxan-3-yl]carbamic acid
• PubChem CID: 89421401
• Molecular Formula: C42H74N6O19
• Molecular Weight: 967.08 g/mol
• Exact Mass: 966.50
• IUPAC Name: [(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-[(3R,6S)-6-[(2-hydroxyethylamino)methyl]oxan-3-yl]carbamic acid
• SMILES: CC(=O)N(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](O)[C@H](ON(C(=O)O)[C@@H]3CC[C@@H](CNCCO)OC3)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)C(O)CCNC(=O)OC(C)(C)C)OC[C@]1(C)O
• InChI: InChI=1S/C42H74N6O19/c1-22(50)47(38(59)66-41(8,9)10)32-29(53)34(62-21-42(32,11)60)63-30-25(45-33(54)27(51)14-15-44-35(55)64-39(2,3)4)18-26(46-36(56)65-40(5,6)7)31(28(30)52)67-48(37(57)58)23-12-13-24(61-20-23)19-43-16-17-49/h23-32,34,43,49,51-53,60H,12-21H2,1-11H3,(H,44,55)(H,45,54)(H,46,56)(H,57,58)/t23-,24+,25-,26+,27?,28+,29-,30+,31-,32-,34-,42+/m1/s1
• InChIKey: JOQITPNAIBDYAT-KVSUCGIDSA-N
• XLogP: -0.18
• TPSA: 343.01 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.08
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-[(3R,6S)-6-[(2-hydroxyethylamino)methyl]oxan-3-yl]carbamic acid (CID 89421401) is [(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-[(3R,6S)-6-[(2-hydroxyethylamino)methyl]oxan-3-yl]carbamic acid.

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

The canonical SMILES for [(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-[(3R,6S)-6-[(2-hydroxyethylamino)methyl]oxan-3-yl]carbamic acid is CC(=O)N(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](O)[C@H](ON(C(=O)O)[C@@H]3CC[C@@H](CNCCO)OC3)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)C(O)CCNC(=O)OC(C)(C)C)OC[C@]1(C)O.

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

The InChIKey is JOQITPNAIBDYAT-KVSUCGIDSA-N. The full InChI is InChI=1S/C42H74N6O19/c1-22(50)47(38(59)66-41(8,9)10)32-29(53)34(62-21-42(32,11)60)63-30-25(45-33(54)27(51)14-15-44-35(55)64-39(2,3)4)18-26(46-36(56)65-40(5,6)7)31(28(30)52)67-48(37(57)58)23-12-13-24(61-20-23)19-43-16-17-49/h23-32,34,43,49,51-53,60H,12-21H2,1-11H3,(H,44,55)(H,45,54)(H,46,56)(H,57,58)/t23-,24+,25-,26+,27?,28+,29-,30+,31-,32-,34-,42+/m1/s1.

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

[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-[(3R,6S)-6-[(2-hydroxyethylamino)methyl]oxan-3-yl]carbamic acid has a molecular weight of 967.08 g/mol, XLogP of -0.18, 16 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-[(3R,6S)-6-[(2-hydroxyethylamino)methyl]oxan-3-yl]carbamic acid is sourced from PubChem (CID 89421401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).