[6-[6-[[(10Z,12E)-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate

C39H65NO14 — CID 6443576

About [6-[6-[[(10Z,12E)-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate

[6-[6-[[(10Z,12E)-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate (PubChem CID 6443576) has the molecular formula C39H65NO14 and a molecular weight of 771.94 g/mol. Its IUPAC name is [6-[6-[[(10Z,12E)-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate.

Molecular Properties

• Compound Name: [6-[6-[[(10Z,12E)-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
• PubChem CID: 6443576
• Molecular Formula: C39H65NO14
• Molecular Weight: 771.94 g/mol
• Exact Mass: 771.44
• IUPAC Name: [6-[6-[[(10Z,12E)-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
• SMILES: CCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(CC=O)CC(C)/C=C\C=C\C(O)CC(C)OC(=O)CC(O)C3OC)C(O)C2N(C)C)CC1(C)O
• InChI: InChI=1S/C39H65NO14/c1-10-13-29(44)52-37-25(5)50-31(21-39(37,6)47)53-34-24(4)51-38(33(46)32(34)40(7)8)54-35-26(16-17-41)18-22(2)14-11-12-15-27(42)19-23(3)49-30(45)20-28(43)36(35)48-9/h11-12,14-15,17,22-28,31-38,42-43,46-47H,10,13,16,18-21H2,1-9H3/b14-11-,15-12+
• InChIKey: QNIKGELGVXGPRI-KMUHKHSISA-N
• XLogP: 2.20
• TPSA: 199.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.94
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[6-[[(10Z,12E)-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate?

The IUPAC name of [6-[6-[[(10Z,12E)-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate (CID 6443576) is [6-[6-[[(10Z,12E)-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate.

What is the SMILES notation for [6-[6-[[(10Z,12E)-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate?

The canonical SMILES for [6-[6-[[(10Z,12E)-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate is CCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(CC=O)CC(C)/C=C\C=C\C(O)CC(C)OC(=O)CC(O)C3OC)C(O)C2N(C)C)CC1(C)O.

What is the InChIKey of [6-[6-[[(10Z,12E)-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate?

The InChIKey is QNIKGELGVXGPRI-KMUHKHSISA-N. The full InChI is InChI=1S/C39H65NO14/c1-10-13-29(44)52-37-25(5)50-31(21-39(37,6)47)53-34-24(4)51-38(33(46)32(34)40(7)8)54-35-26(16-17-41)18-22(2)14-11-12-15-27(42)19-23(3)49-30(45)20-28(43)36(35)48-9/h11-12,14-15,17,22-28,31-38,42-43,46-47H,10,13,16,18-21H2,1-9H3/b14-11-,15-12+.

What are the key properties of [6-[6-[[(10Z,12E)-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate?

[6-[6-[[(10Z,12E)-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate has a molecular weight of 771.94 g/mol, XLogP of 2.20, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[6-[[(10Z,12E)-4,14-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate is sourced from PubChem (CID 6443576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).