[(2R,3S,4E,7R,10R,11S,12S,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-3-(trifluoromethyl)-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] acetate

C41H67F3O9 — CID 59078417

About [(2R,3S,4E,7R,10R,11S,12S,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-3-(trifluoromethyl)-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] acetate

[(2R,3S,4E,7R,10R,11S,12S,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-3-(trifluoromethyl)-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] acetate (PubChem CID 59078417) has the molecular formula C41H67F3O9 and a molecular weight of 760.97 g/mol. Its IUPAC name is [(2R,3S,4E,7R,10R,11S,12S,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-3-(trifluoromethyl)-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4E,7R,10R,11S,12S,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-3-(trifluoromethyl)-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] acetate
• PubChem CID: 59078417
• Molecular Formula: C41H67F3O9
• Molecular Weight: 760.97 g/mol
• Exact Mass: 760.47
• IUPAC Name: [(2R,3S,4E,7R,10R,11S,12S,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-3-(trifluoromethyl)-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(OC(C)=O)C(F)(F)F
• InChI: InChI=1S/C41H67F3O9/c1-16-31-40(41(42,43)44,53-30(11)45)19-23(4)33(46)22(3)18-39(14,15)35(52-37-25(6)21(2)17-24(5)48-37)26(7)34(27(8)36(47)50-31)51-32-20-38(12,13)28(9)29(10)49-32/h19,21-22,24-29,31-32,34-35,37H,16-18,20H2,1-15H3/b23-19+/t21-,22+,24+,25+,26-,27+,28-,29-,31+,32?,34-,35+,37?,40-/m0/s1
• InChIKey: DPCAUMNAXRDFRV-WTHVIHIYSA-N
• XLogP: 9.00
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.97
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4E,7R,10R,11S,12S,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-3-(trifluoromethyl)-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] acetate?

The IUPAC name of [(2R,3S,4E,7R,10R,11S,12S,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-3-(trifluoromethyl)-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] acetate (CID 59078417) is [(2R,3S,4E,7R,10R,11S,12S,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-3-(trifluoromethyl)-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] acetate.

What is the SMILES notation for [(2R,3S,4E,7R,10R,11S,12S,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-3-(trifluoromethyl)-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] acetate?

The canonical SMILES for [(2R,3S,4E,7R,10R,11S,12S,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-3-(trifluoromethyl)-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(OC(C)=O)C(F)(F)F.

What is the InChIKey of [(2R,3S,4E,7R,10R,11S,12S,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-3-(trifluoromethyl)-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] acetate?

The InChIKey is DPCAUMNAXRDFRV-WTHVIHIYSA-N. The full InChI is InChI=1S/C41H67F3O9/c1-16-31-40(41(42,43)44,53-30(11)45)19-23(4)33(46)22(3)18-39(14,15)35(52-37-25(6)21(2)17-24(5)48-37)26(7)34(27(8)36(47)50-31)51-32-20-38(12,13)28(9)29(10)49-32/h19,21-22,24-29,31-32,34-35,37H,16-18,20H2,1-15H3/b23-19+/t21-,22+,24+,25+,26-,27+,28-,29-,31+,32?,34-,35+,37?,40-/m0/s1.

What are the key properties of [(2R,3S,4E,7R,10R,11S,12S,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-3-(trifluoromethyl)-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] acetate?

[(2R,3S,4E,7R,10R,11S,12S,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-3-(trifluoromethyl)-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] acetate has a molecular weight of 760.97 g/mol, XLogP of 9.00, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4E,7R,10R,11S,12S,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,14-dioxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-3-(trifluoromethyl)-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] acetate is sourced from PubChem (CID 59078417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).