(3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-15-ethyl-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(pyridin-3-ylmethyl)amino]oxan-2-yl]oxy-4,6,8,10,12,15a-hexamethyl-8-[(E)-3-quinolin-3-ylprop-2-enoxy]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone

C48H64N4O9 — CID 58681086

About (3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-15-ethyl-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(pyridin-3-ylmethyl)amino]oxan-2-yl]oxy-4,6,8,10,12,15a-hexamethyl-8-[(E)-3-quinolin-3-ylprop-2-enoxy]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone

(3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-15-ethyl-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(pyridin-3-ylmethyl)amino]oxan-2-yl]oxy-4,6,8,10,12,15a-hexamethyl-8-[(E)-3-quinolin-3-ylprop-2-enoxy]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone (PubChem CID 58681086) has the molecular formula C48H64N4O9 and a molecular weight of 841.06 g/mol. Its IUPAC name is (3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-15-ethyl-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(pyridin-3-ylmethyl)amino]oxan-2-yl]oxy-4,6,8,10,12,15a-hexamethyl-8-[(E)-3-quinolin-3-ylprop-2-enoxy]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone.

Molecular Properties

• Compound Name: (3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-15-ethyl-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(pyridin-3-ylmethyl)amino]oxan-2-yl]oxy-4,6,8,10,12,15a-hexamethyl-8-[(E)-3-quinolin-3-ylprop-2-enoxy]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone
• PubChem CID: 58681086
• Molecular Formula: C48H64N4O9
• Molecular Weight: 841.06 g/mol
• Exact Mass: 840.47
• IUPAC Name: (3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-15-ethyl-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(pyridin-3-ylmethyl)amino]oxan-2-yl]oxy-4,6,8,10,12,15a-hexamethyl-8-[(E)-3-quinolin-3-ylprop-2-enoxy]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone
• SMILES: CC[C@H]1CC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3cccnc3)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C
• InChI: InChI=1S/C48H64N4O9/c1-10-36-23-39(53)30(4)41(55)32(6)44(60-45-42(56)38(21-29(3)59-45)52(9)27-34-15-13-19-49-25-34)47(7,24-28(2)40(54)31(5)43-48(36,8)61-46(57)51-43)58-20-14-16-33-22-35-17-11-12-18-37(35)50-26-33/h11-19,22,25-26,28-32,36,38,42-45,56H,10,20-21,23-24,27H2,1-9H3,(H,51,57)/b16-14+/t28-,29-,30+,31+,32+,36+,38+,42-,43-,44-,45+,47-,48-/m1/s1
• InChIKey: WNXYPYVKMPMNNV-UPBHJAJGSA-N
• XLogP: 6.74
• TPSA: 166.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.06
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-15-ethyl-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(pyridin-3-ylmethyl)amino]oxan-2-yl]oxy-4,6,8,10,12,15a-hexamethyl-8-[(E)-3-quinolin-3-ylprop-2-enoxy]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone?

The IUPAC name of (3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-15-ethyl-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(pyridin-3-ylmethyl)amino]oxan-2-yl]oxy-4,6,8,10,12,15a-hexamethyl-8-[(E)-3-quinolin-3-ylprop-2-enoxy]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone (CID 58681086) is (3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-15-ethyl-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(pyridin-3-ylmethyl)amino]oxan-2-yl]oxy-4,6,8,10,12,15a-hexamethyl-8-[(E)-3-quinolin-3-ylprop-2-enoxy]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone.

What is the SMILES notation for (3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-15-ethyl-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(pyridin-3-ylmethyl)amino]oxan-2-yl]oxy-4,6,8,10,12,15a-hexamethyl-8-[(E)-3-quinolin-3-ylprop-2-enoxy]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone?

The canonical SMILES for (3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-15-ethyl-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(pyridin-3-ylmethyl)amino]oxan-2-yl]oxy-4,6,8,10,12,15a-hexamethyl-8-[(E)-3-quinolin-3-ylprop-2-enoxy]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone is CC[C@H]1CC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3cccnc3)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C.

What is the InChIKey of (3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-15-ethyl-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(pyridin-3-ylmethyl)amino]oxan-2-yl]oxy-4,6,8,10,12,15a-hexamethyl-8-[(E)-3-quinolin-3-ylprop-2-enoxy]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone?

The InChIKey is WNXYPYVKMPMNNV-UPBHJAJGSA-N. The full InChI is InChI=1S/C48H64N4O9/c1-10-36-23-39(53)30(4)41(55)32(6)44(60-45-42(56)38(21-29(3)59-45)52(9)27-34-15-13-19-49-25-34)47(7,24-28(2)40(54)31(5)43-48(36,8)61-46(57)51-43)58-20-14-16-33-22-35-17-11-12-18-37(35)50-26-33/h11-19,22,25-26,28-32,36,38,42-45,56H,10,20-21,23-24,27H2,1-9H3,(H,51,57)/b16-14+/t28-,29-,30+,31+,32+,36+,38+,42-,43-,44-,45+,47-,48-/m1/s1.

What are the key properties of (3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-15-ethyl-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(pyridin-3-ylmethyl)amino]oxan-2-yl]oxy-4,6,8,10,12,15a-hexamethyl-8-[(E)-3-quinolin-3-ylprop-2-enoxy]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone?

(3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-15-ethyl-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(pyridin-3-ylmethyl)amino]oxan-2-yl]oxy-4,6,8,10,12,15a-hexamethyl-8-[(E)-3-quinolin-3-ylprop-2-enoxy]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone has a molecular weight of 841.06 g/mol, XLogP of 6.74, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-15-ethyl-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(pyridin-3-ylmethyl)amino]oxan-2-yl]oxy-4,6,8,10,12,15a-hexamethyl-8-[(E)-3-quinolin-3-ylprop-2-enoxy]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone is sourced from PubChem (CID 58681086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).