N-[(2R,3S,6R,8S,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

C39H63N5O12 — CID 20786772

About N-[(2R,3S,6R,8S,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

N-[(2R,3S,6R,8S,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (PubChem CID 20786772) has the molecular formula C39H63N5O12 and a molecular weight of 793.96 g/mol. Its IUPAC name is N-[(2R,3S,6R,8S,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

Molecular Properties

• Compound Name: N-[(2R,3S,6R,8S,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• PubChem CID: 20786772
• Molecular Formula: C39H63N5O12
• Molecular Weight: 793.96 g/mol
• Exact Mass: 793.45
• IUPAC Name: N-[(2R,3S,6R,8S,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• SMILES: CC[C@@H]1OC(=O)[C@H](C)C[C@H](C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)C2O)[C@@]2(C)CC(C)/C(=N\C(C)=O)C(C)C(OC/C(=N/OCc3cc(=O)[nH]c(=O)[nH]3)CO2)[C@]1(C)O
• InChI: InChI=1S/C39H63N5O12/c1-12-29-39(9,50)34-24(6)31(40-25(7)45)22(4)16-38(8,52-18-27(17-51-34)43-53-19-26-15-30(46)42-37(49)41-26)33(20(2)13-21(3)35(48)55-29)56-36-32(47)28(44(10)11)14-23(5)54-36/h15,20-24,28-29,32-34,36,47,50H,12-14,16-19H2,1-11H3,(H2,41,42,46,49)/b40-31+,43-27-/t20-,21+,22?,23+,24?,28-,29-,32?,33?,34?,36-,38+,39+/m0/s1
• InChIKey: ATKFLONCRKNHQW-BCBFHXJASA-N
• XLogP: 2.32
• TPSA: 223.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.96
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2R,3S,6R,8S,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The IUPAC name of N-[(2R,3S,6R,8S,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (CID 20786772) is N-[(2R,3S,6R,8S,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

What is the SMILES notation for N-[(2R,3S,6R,8S,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The canonical SMILES for N-[(2R,3S,6R,8S,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is CC[C@@H]1OC(=O)[C@H](C)C[C@H](C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)C2O)[C@@]2(C)CC(C)/C(=N\C(C)=O)C(C)C(OC/C(=N/OCc3cc(=O)[nH]c(=O)[nH]3)CO2)[C@]1(C)O.

What is the InChIKey of N-[(2R,3S,6R,8S,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The InChIKey is ATKFLONCRKNHQW-BCBFHXJASA-N. The full InChI is InChI=1S/C39H63N5O12/c1-12-29-39(9,50)34-24(6)31(40-25(7)45)22(4)16-38(8,52-18-27(17-51-34)43-53-19-26-15-30(46)42-37(49)41-26)33(20(2)13-21(3)35(48)55-29)56-36-32(47)28(44(10)11)14-23(5)54-36/h15,20-24,28-29,32-34,36,47,50H,12-14,16-19H2,1-11H3,(H2,41,42,46,49)/b40-31+,43-27-/t20-,21+,22?,23+,24?,28-,29-,32?,33?,34?,36-,38+,39+/m0/s1.

What are the key properties of N-[(2R,3S,6R,8S,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

N-[(2R,3S,6R,8S,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide has a molecular weight of 793.96 g/mol, XLogP of 2.32, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,6R,8S,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is sourced from PubChem (CID 20786772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).