N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-13-[(1-benzylimidazol-2-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

C44H65N5O11 — CID 10056346

About N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-13-[(1-benzylimidazol-2-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-13-[(1-benzylimidazol-2-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (PubChem CID 10056346) has the molecular formula C44H65N5O11 and a molecular weight of 840.03 g/mol. Its IUPAC name is N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-13-[(1-benzylimidazol-2-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

Molecular Properties

• Compound Name: N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-13-[(1-benzylimidazol-2-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• PubChem CID: 10056346
• Molecular Formula: C44H65N5O11
• Molecular Weight: 840.03 g/mol
• Exact Mass: 839.47
• IUPAC Name: N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-13-[(1-benzylimidazol-2-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• 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\C(C)=O)C[C@@H](OC/C(=N/OCc3nccn3Cc3ccccc3)CO2)[C@]1(C)O
• InChI: InChI=1S/C44H65N5O11/c1-11-35-44(8,54)36-20-33(46-30(6)50)26(2)21-43(7,56-24-32(23-55-36)47-57-25-37-45-17-18-49(37)22-31-15-13-12-14-16-31)40(28(4)38(51)29(5)41(53)59-35)60-42-39(52)34(48(9)10)19-27(3)58-42/h12-18,26-29,34-36,39-40,42,52,54H,11,19-25H2,1-10H3/b46-33-,47-32-/t26-,27-,28+,29-,34+,35-,36-,39-,40-,42+,43-,44-/m1/s1
• InChIKey: KUTCASJAELIJGA-VPAZSCTBSA-N
• XLogP: 4.12
• TPSA: 192.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.03
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-13-[(1-benzylimidazol-2-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The IUPAC name of N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-13-[(1-benzylimidazol-2-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (CID 10056346) is N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-13-[(1-benzylimidazol-2-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

What is the SMILES notation for N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-13-[(1-benzylimidazol-2-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The canonical SMILES for N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-13-[(1-benzylimidazol-2-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide 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\C(C)=O)C[C@@H](OC/C(=N/OCc3nccn3Cc3ccccc3)CO2)[C@]1(C)O.

What is the InChIKey of N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-13-[(1-benzylimidazol-2-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The InChIKey is KUTCASJAELIJGA-VPAZSCTBSA-N. The full InChI is InChI=1S/C44H65N5O11/c1-11-35-44(8,54)36-20-33(46-30(6)50)26(2)21-43(7,56-24-32(23-55-36)47-57-25-37-45-17-18-49(37)22-31-15-13-12-14-16-31)40(28(4)38(51)29(5)41(53)59-35)60-42-39(52)34(48(9)10)19-27(3)58-42/h12-18,26-29,34-36,39-40,42,52,54H,11,19-25H2,1-10H3/b46-33-,47-32-/t26-,27-,28+,29-,34+,35-,36-,39-,40-,42+,43-,44-/m1/s1.

What are the key properties of N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-13-[(1-benzylimidazol-2-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-13-[(1-benzylimidazol-2-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide has a molecular weight of 840.03 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-13-[(1-benzylimidazol-2-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is sourced from PubChem (CID 10056346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).