(3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,15a-hexamethyl-15-[(E)-4-quinolin-3-ylbut-3-enyl]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone

C43H61N3O9 — CID 58974292

About (3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,15a-hexamethyl-15-[(E)-4-quinolin-3-ylbut-3-enyl]-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)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,15a-hexamethyl-15-[(E)-4-quinolin-3-ylbut-3-enyl]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone (PubChem CID 58974292) has the molecular formula C43H61N3O9 and a molecular weight of 763.97 g/mol. Its IUPAC name is (3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,15a-hexamethyl-15-[(E)-4-quinolin-3-ylbut-3-enyl]-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)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,15a-hexamethyl-15-[(E)-4-quinolin-3-ylbut-3-enyl]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone
• PubChem CID: 58974292
• Molecular Formula: C43H61N3O9
• Molecular Weight: 763.97 g/mol
• Exact Mass: 763.44
• IUPAC Name: (3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,15a-hexamethyl-15-[(E)-4-quinolin-3-ylbut-3-enyl]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone
• SMILES: CO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC/C=C/c2cnc3ccccc3c2)CC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C43H61N3O9/c1-24-22-42(6,52-10)39(54-40-37(50)33(46(8)9)19-25(2)53-40)28(5)36(49)26(3)34(47)21-31(43(7)38(27(4)35(24)48)45-41(51)55-43)17-13-11-15-29-20-30-16-12-14-18-32(30)44-23-29/h11-12,14-16,18,20,23-28,31,33,37-40,50H,13,17,19,21-22H2,1-10H3,(H,45,51)/b15-11+/t24-,25-,26+,27+,28+,31+,33+,37-,38-,39-,40+,42-,43-/m1/s1
• InChIKey: YCCXBESWDOLALU-NSXPPCAXSA-N
• XLogP: 5.77
• TPSA: 153.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.97
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,15a-hexamethyl-15-[(E)-4-quinolin-3-ylbut-3-enyl]-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)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,15a-hexamethyl-15-[(E)-4-quinolin-3-ylbut-3-enyl]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone (CID 58974292) is (3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,15a-hexamethyl-15-[(E)-4-quinolin-3-ylbut-3-enyl]-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)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,15a-hexamethyl-15-[(E)-4-quinolin-3-ylbut-3-enyl]-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)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,15a-hexamethyl-15-[(E)-4-quinolin-3-ylbut-3-enyl]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone is CO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC/C=C/c2cnc3ccccc3c2)CC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.

What is the InChIKey of (3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,15a-hexamethyl-15-[(E)-4-quinolin-3-ylbut-3-enyl]-3a,4,6,7,9,10,14,15-octahydro-3H-cyclotetradeca[d][1,3]oxazole-2,5,11,13-tetrone?

The InChIKey is YCCXBESWDOLALU-NSXPPCAXSA-N. The full InChI is InChI=1S/C43H61N3O9/c1-24-22-42(6,52-10)39(54-40-37(50)33(46(8)9)19-25(2)53-40)28(5)36(49)26(3)34(47)21-31(43(7)38(27(4)35(24)48)45-41(51)55-43)17-13-11-15-29-20-30-16-12-14-18-32(30)44-23-29/h11-12,14-16,18,20,23-28,31,33,37-40,50H,13,17,19,21-22H2,1-10H3,(H,45,51)/b15-11+/t24-,25-,26+,27+,28+,31+,33+,37-,38-,39-,40+,42-,43-/m1/s1.

What are the key properties of (3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,15a-hexamethyl-15-[(E)-4-quinolin-3-ylbut-3-enyl]-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)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,15a-hexamethyl-15-[(E)-4-quinolin-3-ylbut-3-enyl]-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 763.97 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6R,8R,9R,10R,12S,15S,15aR)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,15a-hexamethyl-15-[(E)-4-quinolin-3-ylbut-3-enyl]-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 58974292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).