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

C44H73NO15 — CID 162967009

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

[6-[6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-butanoyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (PubChem CID 162967009) has the molecular formula C44H73NO15 and a molecular weight of 856.06 g/mol. Its IUPAC name is [6-[6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-butanoyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [6-[6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-butanoyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
• PubChem CID: 162967009
• Molecular Formula: C44H73NO15
• Molecular Weight: 856.06 g/mol
• Exact Mass: 855.50
• IUPAC Name: [6-[6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-butanoyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
• SMILES: CCCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(N(C)C)C2O)[C@H]1OC
• InChI: InChI=1S/C44H73NO15/c1-12-16-33(48)57-32-23-35(50)54-27(5)17-14-13-15-18-31(47)26(4)22-30(19-20-46)40(41(32)53-11)60-43-38(51)37(45(9)10)39(28(6)56-43)59-36-24-44(8,52)42(29(7)55-36)58-34(49)21-25(2)3/h13-15,18,20,25-32,36-43,47,51-52H,12,16-17,19,21-24H2,1-11H3/b14-13+,18-15+/t26-,27-,28?,29?,30+,31+,32-,36?,37?,38?,39?,40+,41+,42?,43?,44?/m1/s1
• InChIKey: ASKUUWKUBYVCOK-OPZXFIOVSA-N
• XLogP: 3.79
• TPSA: 206.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.06
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-butanoyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?

The IUPAC name of [6-[6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-butanoyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (CID 162967009) is [6-[6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-butanoyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate.

What is the SMILES notation for [6-[6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-butanoyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?

The canonical SMILES for [6-[6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-butanoyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate is CCCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(N(C)C)C2O)[C@H]1OC.

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

The InChIKey is ASKUUWKUBYVCOK-OPZXFIOVSA-N. The full InChI is InChI=1S/C44H73NO15/c1-12-16-33(48)57-32-23-35(50)54-27(5)17-14-13-15-18-31(47)26(4)22-30(19-20-46)40(41(32)53-11)60-43-38(51)37(45(9)10)39(28(6)56-43)59-36-24-44(8,52)42(29(7)55-36)58-34(49)21-25(2)3/h13-15,18,20,25-32,36-43,47,51-52H,12,16-17,19,21-24H2,1-11H3/b14-13+,18-15+/t26-,27-,28?,29?,30+,31+,32-,36?,37?,38?,39?,40+,41+,42?,43?,44?/m1/s1.

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

[6-[6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-butanoyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate has a molecular weight of 856.06 g/mol, XLogP of 3.79, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-butanoyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 162967009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).