N-[(1S,2S,3S,6R,8R,9R,10R,13Z,18R)-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-13-[(E)-3-phenylprop-2-enoxy]imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

C42H63N3O11 — CID 23327191

About N-[(1S,2S,3S,6R,8R,9R,10R,13Z,18R)-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-13-[(E)-3-phenylprop-2-enoxy]imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

N-[(1S,2S,3S,6R,8R,9R,10R,13Z,18R)-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-13-[(E)-3-phenylprop-2-enoxy]imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (PubChem CID 23327191) has the molecular formula C42H63N3O11 and a molecular weight of 785.98 g/mol. Its IUPAC name is N-[(1S,2S,3S,6R,8R,9R,10R,13Z,18R)-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-13-[(E)-3-phenylprop-2-enoxy]imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

Molecular Properties

• Compound Name: N-[(1S,2S,3S,6R,8R,9R,10R,13Z,18R)-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-13-[(E)-3-phenylprop-2-enoxy]imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• PubChem CID: 23327191
• Molecular Formula: C42H63N3O11
• Molecular Weight: 785.98 g/mol
• Exact Mass: 785.45
• IUPAC Name: N-[(1S,2S,3S,6R,8R,9R,10R,13Z,18R)-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-13-[(E)-3-phenylprop-2-enoxy]imino-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/OC/C=C/c3ccccc3)CO2)[C@]1(C)O
• InChI: InChI=1S/C42H63N3O11/c1-11-34-42(8,50)35-21-32(43-29(6)46)25(2)22-41(7,52-24-31(23-51-35)44-53-19-15-18-30-16-13-12-14-17-30)38(27(4)36(47)28(5)39(49)55-34)56-40-37(48)33(45(9)10)20-26(3)54-40/h12-18,25-28,33-35,37-38,40,48,50H,11,19-24H2,1-10H3/b18-15+,43-32-,44-31-/t25-,26-,27+,28-,33+,34+,35+,37-,38-,40+,41-,42-/m1/s1
• InChIKey: ZEWRBSJAODTQAT-HWSFXLFFSA-N
• XLogP: 4.39
• TPSA: 175.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.98
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3S,6R,8R,9R,10R,13Z,18R)-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-13-[(E)-3-phenylprop-2-enoxy]imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The IUPAC name of N-[(1S,2S,3S,6R,8R,9R,10R,13Z,18R)-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-13-[(E)-3-phenylprop-2-enoxy]imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (CID 23327191) is N-[(1S,2S,3S,6R,8R,9R,10R,13Z,18R)-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-13-[(E)-3-phenylprop-2-enoxy]imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

What is the SMILES notation for N-[(1S,2S,3S,6R,8R,9R,10R,13Z,18R)-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-13-[(E)-3-phenylprop-2-enoxy]imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The canonical SMILES for N-[(1S,2S,3S,6R,8R,9R,10R,13Z,18R)-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-13-[(E)-3-phenylprop-2-enoxy]imino-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/OC/C=C/c3ccccc3)CO2)[C@]1(C)O.

What is the InChIKey of N-[(1S,2S,3S,6R,8R,9R,10R,13Z,18R)-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-13-[(E)-3-phenylprop-2-enoxy]imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The InChIKey is ZEWRBSJAODTQAT-HWSFXLFFSA-N. The full InChI is InChI=1S/C42H63N3O11/c1-11-34-42(8,50)35-21-32(43-29(6)46)25(2)22-41(7,52-24-31(23-51-35)44-53-19-15-18-30-16-13-12-14-17-30)38(27(4)36(47)28(5)39(49)55-34)56-40-37(48)33(45(9)10)20-26(3)54-40/h12-18,25-28,33-35,37-38,40,48,50H,11,19-24H2,1-10H3/b18-15+,43-32-,44-31-/t25-,26-,27+,28-,33+,34+,35+,37-,38-,40+,41-,42-/m1/s1.

What are the key properties of N-[(1S,2S,3S,6R,8R,9R,10R,13Z,18R)-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-13-[(E)-3-phenylprop-2-enoxy]imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

N-[(1S,2S,3S,6R,8R,9R,10R,13Z,18R)-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-13-[(E)-3-phenylprop-2-enoxy]imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide has a molecular weight of 785.98 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S,3S,6R,8R,9R,10R,13Z,18R)-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-13-[(E)-3-phenylprop-2-enoxy]imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is sourced from PubChem (CID 23327191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).