[(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;(3R,4S,5S,6R,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione

C80H132F6O17 — CID 91050644

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;(3R,4S,5S,6R,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione

[(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;(3R,4S,5S,6R,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione (PubChem CID 91050644) has the molecular formula C80H132F6O17 and a molecular weight of 1479.91 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;(3R,4S,5S,6R,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione.

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;(3R,4S,5S,6R,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione
• PubChem CID: 91050644
• Molecular Formula: C80H132F6O17
• Molecular Weight: 1479.91 g/mol
• Exact Mass: 1478.94
• 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;(3R,4S,5S,6R,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione
• 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(O)C(F)(F)F.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.C39H65F3O8/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;1-15-29-38(45,39(40,41)42)18-22(4)31(43)21(3)17-37(13,14)33(50-35-24(6)20(2)16-23(5)46-35)25(7)32(26(8)34(44)48-29)49-30-19-36(11,12)27(9)28(10)47-30/h19,21-22,24-29,31-32,34-35,37H,16-18,20H2,1-15H3;18,20-21,23-30,32-33,35,45H,15-17,19H2,1-14H3/b23-19+;22-18+/t21-,22+,24+,25+,26-,27+,28-,29-,31+,32?,34-,35+,37?,40-;20-,21+,23+,24+,25-,26+,27-,28-,29+,30?,32-,33+,35?,38-/m00/s1
• InChIKey: KAJLRBQICNLQGA-AHAWHDNCSA-N
• XLogP: 17.43
• TPSA: 207.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1479.91
LogP ≤ 5	17.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

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;(3R,4S,5S,6R,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione?

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;(3R,4S,5S,6R,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione (CID 91050644) 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;(3R,4S,5S,6R,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione.

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;(3R,4S,5S,6R,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione?

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;(3R,4S,5S,6R,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione 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(O)C(F)(F)F.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;(3R,4S,5S,6R,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione?

The InChIKey is KAJLRBQICNLQGA-AHAWHDNCSA-N. The full InChI is InChI=1S/C41H67F3O9.C39H65F3O8/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;1-15-29-38(45,39(40,41)42)18-22(4)31(43)21(3)17-37(13,14)33(50-35-24(6)20(2)16-23(5)46-35)25(7)32(26(8)34(44)48-29)49-30-19-36(11,12)27(9)28(10)47-30/h19,21-22,24-29,31-32,34-35,37H,16-18,20H2,1-15H3;18,20-21,23-30,32-33,35,45H,15-17,19H2,1-14H3/b23-19+;22-18+/t21-,22+,24+,25+,26-,27+,28-,29-,31+,32?,34-,35+,37?,40-;20-,21+,23+,24+,25-,26+,27-,28-,29+,30?,32-,33+,35?,38-/m00/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;(3R,4S,5S,6R,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione?

[(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;(3R,4S,5S,6R,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione has a molecular weight of 1479.91 g/mol, XLogP of 17.43, 11 rotatable bonds, 1 hydrogen bond donors, and 17 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;(3R,4S,5S,6R,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione is sourced from PubChem (CID 91050644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).