[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate

C41H64FNO11 — CID 11285722

About [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate

[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate (PubChem CID 11285722) has the molecular formula C41H64FNO11 and a molecular weight of 765.96 g/mol. Its IUPAC name is [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate
• PubChem CID: 11285722
• Molecular Formula: C41H64FNO11
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.45
• IUPAC Name: [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate
• SMILES: C=CCN(C)[C@@H]1C[C@H](C)OC(O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccc3F)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@H]1OC
• InChI: InChI=1S/C41H64FNO11/c1-13-19-43(10)30-20-24(4)51-39(35(30)49-11)54-37-26(6)34(53-32(44)21-28-17-15-16-18-29(28)42)27(7)38(47)52-31(14-2)41(9,48)36(46)25(5)33(45)23(3)22-40(37,8)50-12/h13,15-18,23-27,30-31,34-37,39,46,48H,1,14,19-22H2,2-12H3/t23-,24+,25-,26+,27-,30-,31-,34+,35+,36-,37-,39?,40-,41-/m1/s1
• InChIKey: QNYMRFKMMLMBLX-DUEUACCNSA-N
• XLogP: 4.66
• TPSA: 150.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate?

The IUPAC name of [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate (CID 11285722) is [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate.

What is the SMILES notation for [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate?

The canonical SMILES for [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate is C=CCN(C)[C@@H]1C[C@H](C)OC(O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccc3F)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@H]1OC.

What is the InChIKey of [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate?

The InChIKey is QNYMRFKMMLMBLX-DUEUACCNSA-N. The full InChI is InChI=1S/C41H64FNO11/c1-13-19-43(10)30-20-24(4)51-39(35(30)49-11)54-37-26(6)34(53-32(44)21-28-17-15-16-18-29(28)42)27(7)38(47)52-31(14-2)41(9,48)36(46)25(5)33(45)23(3)22-40(37,8)50-12/h13,15-18,23-27,30-31,34-37,39,46,48H,1,14,19-22H2,2-12H3/t23-,24+,25-,26+,27-,30-,31-,34+,35+,36-,37-,39?,40-,41-/m1/s1.

What are the key properties of [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate?

[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate has a molecular weight of 765.96 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(3S,4R,6S)-3-methoxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate is sourced from PubChem (CID 11285722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).