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

C43H67NO13 — CID 177463175

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

2-[(4R,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 177463175) has the molecular formula C43H67NO13 and a molecular weight of 806.00 g/mol. Its IUPAC name is 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyloxan-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,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• PubChem CID: 177463175
• Molecular Formula: C43H67NO13
• Molecular Weight: 806.00 g/mol
• Exact Mass: 805.46
• IUPAC Name: 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• SMILES: COC1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCc3ccccc3)[C@H](C)O2)[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C43H67NO13/c1-26-22-31(20-21-45)39(40(50-8)33(47)23-34(48)53-27(2)16-12-10-15-19-32(26)46)57-42-37(49)36(44(6)7)38(28(3)55-42)56-35-24-43(5,51-9)41(29(4)54-35)52-25-30-17-13-11-14-18-30/h10-15,17-19,21,26-29,31-33,35-42,46-47,49H,16,20,22-25H2,1-9H3/b12-10+,19-15+/t26-,27-,28-,29+,31+,32+,33-,35+,36-,37-,38-,39+,40?,41+,42+,43-/m1/s1
• InChIKey: BBMOFZVDKCVGKF-AEYGWUSWSA-N
• XLogP: 3.72
• TPSA: 171.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.00
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyloxan-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,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 177463175) is 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyloxan-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,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyloxan-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,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is COC1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCc3ccccc3)[C@H](C)O2)[C@H](N(C)C)[C@H]1O.

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

The InChIKey is BBMOFZVDKCVGKF-AEYGWUSWSA-N. The full InChI is InChI=1S/C43H67NO13/c1-26-22-31(20-21-45)39(40(50-8)33(47)23-34(48)53-27(2)16-12-10-15-19-32(26)46)57-42-37(49)36(44(6)7)38(28(3)55-42)56-35-24-43(5,51-9)41(29(4)54-35)52-25-30-17-13-11-14-18-30/h10-15,17-19,21,26-29,31-33,35-42,46-47,49H,16,20,22-25H2,1-9H3/b12-10+,19-15+/t26-,27-,28-,29+,31+,32+,33-,35+,36-,37-,38-,39+,40?,41+,42+,43-/m1/s1.

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

2-[(4R,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyloxan-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 806.00 g/mol, XLogP of 3.72, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyloxan-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 177463175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).