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

C36H62N2O11 — CID 171666549

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

2-[(4R,5S,6S,9R,10R,11E,13E,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(2R,5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 171666549) has the molecular formula C36H62N2O11 and a molecular weight of 701.91 g/mol. Its IUPAC name is 2-[(4R,5S,6S,9R,10R,11E,13E,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(2R,5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(4R,5S,6S,9R,10R,11E,13E,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(2R,5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• PubChem CID: 171666549
• Molecular Formula: C36H62N2O11
• Molecular Weight: 701.91 g/mol
• Exact Mass: 701.45
• IUPAC Name: 2-[(4R,5S,6S,9R,10R,11E,13E,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(2R,5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• SMILES: [2H]C([2H])([2H])N(C)[C@H]1CC[C@H](O[C@H]2/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3O)C(CC=O)C[C@H]2C)O[C@@H]1C
• InChI: InChI=1S/C36H62N2O11/c1-21-19-25(17-18-39)34(49-36-33(43)31(38(7)8)32(42)24(4)47-36)35(44-9)27(40)20-29(41)45-22(2)13-11-10-12-14-28(21)48-30-16-15-26(37(5)6)23(3)46-30/h10-12,14,18,21-28,30-36,40,42-43H,13,15-17,19-20H2,1-9H3/b11-10+,14-12+/t21-,22-,23-,24-,25?,26+,27-,28+,30+,31+,32-,33-,34+,35+,36+/m1/s1/i5D3
• InChIKey: SUBWVHAACKTENX-LMJTZRNWSA-N
• XLogP: 2.05
• TPSA: 156.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.91
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(4R,5S,6S,9R,10R,11E,13E,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(2R,5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 171666549) is 2-[(4R,5S,6S,9R,10R,11E,13E,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(2R,5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

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

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

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

The InChIKey is SUBWVHAACKTENX-LMJTZRNWSA-N. The full InChI is InChI=1S/C36H62N2O11/c1-21-19-25(17-18-39)34(49-36-33(43)31(38(7)8)32(42)24(4)47-36)35(44-9)27(40)20-29(41)45-22(2)13-11-10-12-14-28(21)48-30-16-15-26(37(5)6)23(3)46-30/h10-12,14,18,21-28,30-36,40,42-43H,13,15-17,19-20H2,1-9H3/b11-10+,14-12+/t21-,22-,23-,24-,25?,26+,27-,28+,30+,31+,32-,33-,34+,35+,36+/m1/s1/i5D3.

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

2-[(4R,5S,6S,9R,10R,11E,13E,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(2R,5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 701.91 g/mol, XLogP of 2.05, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5S,6S,9R,10R,11E,13E,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-10-[(2R,5S,6R)-6-methyl-5-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 171666549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).