2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

C37H63NO11 — CID 91500685

About 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 91500685) has the molecular formula C37H63NO11 and a molecular weight of 697.91 g/mol. Its IUPAC name is 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• PubChem CID: 91500685
• Molecular Formula: C37H63NO11
• Molecular Weight: 697.91 g/mol
• Exact Mass: 697.44
• IUPAC Name: 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• SMILES: CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3CC(C)(C)[C@@H](C)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O
• InChI: InChI=1S/C37H63NO11/c1-21-18-26(16-17-39)34(35(44-10)28(41)19-29(42)45-22(2)14-12-11-13-15-27(21)40)49-36-32(43)31(38(8)9)33(25(5)47-36)48-30-20-37(6,7)23(3)24(4)46-30/h11-13,15,17,21-28,30-36,40-41,43H,14,16,18-20H2,1-10H3/b12-11+,15-13+/t21-,22-,23+,24?,25-,26+,27+,28-,30+,31?,32?,33-,34+,35+,36+/m1/s1
• InChIKey: BYSRKBVLIQBQMJ-TXBDIZLMSA-N
• XLogP: 3.40
• TPSA: 153.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.91
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The IUPAC name of 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 91500685) is 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

What is the SMILES notation for 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The canonical SMILES for 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3CC(C)(C)[C@@H](C)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O.

What is the InChIKey of 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The InChIKey is BYSRKBVLIQBQMJ-TXBDIZLMSA-N. The full InChI is InChI=1S/C37H63NO11/c1-21-18-26(16-17-39)34(35(44-10)28(41)19-29(42)45-22(2)14-12-11-13-15-27(21)40)49-36-32(43)31(38(8)9)33(25(5)47-36)48-30-20-37(6,7)23(3)24(4)46-30/h11-13,15,17,21-28,30-36,40-41,43H,14,16,18-20H2,1-10H3/b12-11+,15-13+/t21-,22-,23+,24?,25-,26+,27+,28-,30+,31?,32?,33-,34+,35+,36+/m1/s1.

What are the key properties of 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 697.91 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2S,5R)-4,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 91500685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).