N-[5-[3-[(E)-[(1R,2R,5S,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-12-ylidene]amino]oxyprop-1-ynyl]-3-pyridinyl]acetamide

C41H59FN4O12 — CID 155555498

About N-[5-[3-[(E)-[(1R,2R,5S,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-12-ylidene]amino]oxyprop-1-ynyl]-3-pyridinyl]acetamide

N-[5-[3-[(E)-[(1R,2R,5S,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-12-ylidene]amino]oxyprop-1-ynyl]-3-pyridinyl]acetamide (PubChem CID 155555498) has the molecular formula C41H59FN4O12 and a molecular weight of 818.94 g/mol. Its IUPAC name is N-[5-[3-[(E)-[(1R,2R,5S,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-12-ylidene]amino]oxyprop-1-ynyl]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[3-[(E)-[(1R,2R,5S,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-12-ylidene]amino]oxyprop-1-ynyl]-3-pyridinyl]acetamide
• PubChem CID: 155555498
• Molecular Formula: C41H59FN4O12
• Molecular Weight: 818.94 g/mol
• Exact Mass: 818.41
• IUPAC Name: N-[5-[3-[(E)-[(1R,2R,5S,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-12-ylidene]amino]oxyprop-1-ynyl]-3-pyridinyl]acetamide
• SMILES: CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cncc(NC(C)=O)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C
• InChI: InChI=1S/C41H59FN4O12/c1-13-30-41(9)35(57-38(51)58-41)24(4)31(45-53-16-14-15-27-18-28(21-43-20-27)44-26(6)47)22(2)19-39(7,52-12)34(25(5)33(49)40(8,42)37(50)55-30)56-36-32(48)29(46(10)11)17-23(3)54-36/h18,20-25,29-30,32,34-36,48H,13,16-17,19H2,1-12H3,(H,44,47)/b45-31+/t22-,23-,24+,25+,29+,30-,32-,34-,35-,36+,39-,40+,41-/m1/s1
• InChIKey: UDGUEDGMTJHNIG-OCYUQBOSSA-N
• XLogP: 4.21
• TPSA: 193.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.94
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[(E)-[(1R,2R,5S,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-12-ylidene]amino]oxyprop-1-ynyl]-3-pyridinyl]acetamide?

The IUPAC name of N-[5-[3-[(E)-[(1R,2R,5S,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-12-ylidene]amino]oxyprop-1-ynyl]-3-pyridinyl]acetamide (CID 155555498) is N-[5-[3-[(E)-[(1R,2R,5S,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-12-ylidene]amino]oxyprop-1-ynyl]-3-pyridinyl]acetamide.

What is the SMILES notation for N-[5-[3-[(E)-[(1R,2R,5S,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-12-ylidene]amino]oxyprop-1-ynyl]-3-pyridinyl]acetamide?

The canonical SMILES for N-[5-[3-[(E)-[(1R,2R,5S,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-12-ylidene]amino]oxyprop-1-ynyl]-3-pyridinyl]acetamide is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cncc(NC(C)=O)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C.

What is the InChIKey of N-[5-[3-[(E)-[(1R,2R,5S,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-12-ylidene]amino]oxyprop-1-ynyl]-3-pyridinyl]acetamide?

The InChIKey is UDGUEDGMTJHNIG-OCYUQBOSSA-N. The full InChI is InChI=1S/C41H59FN4O12/c1-13-30-41(9)35(57-38(51)58-41)24(4)31(45-53-16-14-15-27-18-28(21-43-20-27)44-26(6)47)22(2)19-39(7,52-12)34(25(5)33(49)40(8,42)37(50)55-30)56-36-32(48)29(46(10)11)17-23(3)54-36/h18,20-25,29-30,32,34-36,48H,13,16-17,19H2,1-12H3,(H,44,47)/b45-31+/t22-,23-,24+,25+,29+,30-,32-,34-,35-,36+,39-,40+,41-/m1/s1.

What are the key properties of N-[5-[3-[(E)-[(1R,2R,5S,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-12-ylidene]amino]oxyprop-1-ynyl]-3-pyridinyl]acetamide?

N-[5-[3-[(E)-[(1R,2R,5S,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-12-ylidene]amino]oxyprop-1-ynyl]-3-pyridinyl]acetamide has a molecular weight of 818.94 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[(E)-[(1R,2R,5S,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-12-ylidene]amino]oxyprop-1-ynyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 155555498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).