[[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyrazol-1-yl-2-pyridinyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino]-hydroxy-oxoazanium

C41H62N7O12+ — CID 90881360

About [[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyrazol-1-yl-2-pyridinyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino]-hydroxy-oxoazanium

[[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyrazol-1-yl-2-pyridinyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino]-hydroxy-oxoazanium (PubChem CID 90881360) has the molecular formula C41H62N7O12+ and a molecular weight of 844.98 g/mol. Its IUPAC name is [[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyrazol-1-yl-2-pyridinyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino]-hydroxy-oxoazanium.

Molecular Properties

• Compound Name: [[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyrazol-1-yl-2-pyridinyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino]-hydroxy-oxoazanium
• PubChem CID: 90881360
• Molecular Formula: C41H62N7O12+
• Molecular Weight: 844.98 g/mol
• Exact Mass: 844.45
• IUPAC Name: [[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyrazol-1-yl-2-pyridinyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino]-hydroxy-oxoazanium
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)C(=N[N+](=O)O)[C@H](C)[C@@H](OCC(=NOCc3ccc(-n4cccn4)cn3)CO2)[C@]1(C)O
• InChI: InChI=1S/C41H62N7O12/c1-11-32-41(8,52)37-25(4)33(44-48(53)54)23(2)18-40(7,56-21-29(20-55-37)45-57-22-28-13-14-30(19-42-28)47-16-12-15-43-47)36(26(5)34(49)27(6)38(51)59-32)60-39-35(50)31(46(9)10)17-24(3)58-39/h12-16,19,23-27,31-32,35-37,39,50,52H,11,17-18,20-22H2,1-10H3,(H,53,54)/q+1/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,40-,41-/m1/s1
• InChIKey: VQQZCJAHPXXTHO-DWJSTEOCSA-N
• XLogP: 3.24
• TPSA: 228.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.98
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyrazol-1-yl-2-pyridinyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino]-hydroxy-oxoazanium?

The IUPAC name of [[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyrazol-1-yl-2-pyridinyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino]-hydroxy-oxoazanium (CID 90881360) is [[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyrazol-1-yl-2-pyridinyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino]-hydroxy-oxoazanium.

What is the SMILES notation for [[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyrazol-1-yl-2-pyridinyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino]-hydroxy-oxoazanium?

The canonical SMILES for [[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyrazol-1-yl-2-pyridinyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino]-hydroxy-oxoazanium is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)C(=N[N+](=O)O)[C@H](C)[C@@H](OCC(=NOCc3ccc(-n4cccn4)cn3)CO2)[C@]1(C)O.

What is the InChIKey of [[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyrazol-1-yl-2-pyridinyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino]-hydroxy-oxoazanium?

The InChIKey is VQQZCJAHPXXTHO-DWJSTEOCSA-N. The full InChI is InChI=1S/C41H62N7O12/c1-11-32-41(8,52)37-25(4)33(44-48(53)54)23(2)18-40(7,56-21-29(20-55-37)45-57-22-28-13-14-30(19-42-28)47-16-12-15-43-47)36(26(5)34(49)27(6)38(51)59-32)60-39-35(50)31(46(9)10)17-24(3)58-39/h12-16,19,23-27,31-32,35-37,39,50,52H,11,17-18,20-22H2,1-10H3,(H,53,54)/q+1/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,40-,41-/m1/s1.

What are the key properties of [[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyrazol-1-yl-2-pyridinyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino]-hydroxy-oxoazanium?

[[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyrazol-1-yl-2-pyridinyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino]-hydroxy-oxoazanium has a molecular weight of 844.98 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyrazol-1-yl-2-pyridinyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino]-hydroxy-oxoazanium is sourced from PubChem (CID 90881360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).