[6-[[(2R,4E,6E,8R,9R,11R,12S,13S,14R)-12-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylazaniumyl)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methoxy-2,9-dimethyl-16-oxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-8-yl]oxy]-2-methyloxan-3-yl]-dimethylazanium

C43H76N2O14+2 — CID 90659272

About [6-[[(2R,4E,6E,8R,9R,11R,12S,13S,14R)-12-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylazaniumyl)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methoxy-2,9-dimethyl-16-oxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-8-yl]oxy]-2-methyloxan-3-yl]-dimethylazanium

[6-[[(2R,4E,6E,8R,9R,11R,12S,13S,14R)-12-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylazaniumyl)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methoxy-2,9-dimethyl-16-oxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-8-yl]oxy]-2-methyloxan-3-yl]-dimethylazanium (PubChem CID 90659272) has the molecular formula C43H76N2O14+2 and a molecular weight of 845.08 g/mol. Its IUPAC name is [6-[[(2R,4E,6E,8R,9R,11R,12S,13S,14R)-12-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylazaniumyl)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methoxy-2,9-dimethyl-16-oxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-8-yl]oxy]-2-methyloxan-3-yl]-dimethylazanium.

Molecular Properties

• Compound Name: [6-[[(2R,4E,6E,8R,9R,11R,12S,13S,14R)-12-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylazaniumyl)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methoxy-2,9-dimethyl-16-oxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-8-yl]oxy]-2-methyloxan-3-yl]-dimethylazanium
• PubChem CID: 90659272
• Molecular Formula: C43H76N2O14+2
• Molecular Weight: 845.08 g/mol
• Exact Mass: 844.53
• IUPAC Name: [6-[[(2R,4E,6E,8R,9R,11R,12S,13S,14R)-12-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylazaniumyl)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methoxy-2,9-dimethyl-16-oxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-8-yl]oxy]-2-methyloxan-3-yl]-dimethylazanium
• SMILES: CO[C@@H]1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C([NH+](C)C)C2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC2CCC([NH+](C)C)C(C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O
• InChI: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/p+2/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1
• InChIKey: ACTOXUHEUCPTEW-JMRHEKERSA-P
• XLogP: -0.51
• TPSA: 197.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.08
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	6
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 [6-[[(2R,4E,6E,8R,9R,11R,12S,13S,14R)-12-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylazaniumyl)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methoxy-2,9-dimethyl-16-oxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-8-yl]oxy]-2-methyloxan-3-yl]-dimethylazanium?

The IUPAC name of [6-[[(2R,4E,6E,8R,9R,11R,12S,13S,14R)-12-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylazaniumyl)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methoxy-2,9-dimethyl-16-oxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-8-yl]oxy]-2-methyloxan-3-yl]-dimethylazanium (CID 90659272) is [6-[[(2R,4E,6E,8R,9R,11R,12S,13S,14R)-12-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylazaniumyl)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methoxy-2,9-dimethyl-16-oxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-8-yl]oxy]-2-methyloxan-3-yl]-dimethylazanium.

What is the SMILES notation for [6-[[(2R,4E,6E,8R,9R,11R,12S,13S,14R)-12-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylazaniumyl)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methoxy-2,9-dimethyl-16-oxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-8-yl]oxy]-2-methyloxan-3-yl]-dimethylazanium?

The canonical SMILES for [6-[[(2R,4E,6E,8R,9R,11R,12S,13S,14R)-12-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylazaniumyl)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methoxy-2,9-dimethyl-16-oxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-8-yl]oxy]-2-methyloxan-3-yl]-dimethylazanium is CO[C@@H]1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C([NH+](C)C)C2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC2CCC([NH+](C)C)C(C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O.

What is the InChIKey of [6-[[(2R,4E,6E,8R,9R,11R,12S,13S,14R)-12-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylazaniumyl)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methoxy-2,9-dimethyl-16-oxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-8-yl]oxy]-2-methyloxan-3-yl]-dimethylazanium?

The InChIKey is ACTOXUHEUCPTEW-JMRHEKERSA-P. The full InChI is InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/p+2/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1.

What are the key properties of [6-[[(2R,4E,6E,8R,9R,11R,12S,13S,14R)-12-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylazaniumyl)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methoxy-2,9-dimethyl-16-oxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-8-yl]oxy]-2-methyloxan-3-yl]-dimethylazanium?

[6-[[(2R,4E,6E,8R,9R,11R,12S,13S,14R)-12-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylazaniumyl)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methoxy-2,9-dimethyl-16-oxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-8-yl]oxy]-2-methyloxan-3-yl]-dimethylazanium has a molecular weight of 845.08 g/mol, XLogP of -0.51, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[(2R,4E,6E,8R,9R,11R,12S,13S,14R)-12-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylazaniumyl)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methoxy-2,9-dimethyl-16-oxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-8-yl]oxy]-2-methyloxan-3-yl]-dimethylazanium is sourced from PubChem (CID 90659272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).