(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

C39H65F3O8 — CID 59078304

IUPAC(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
SMILESCC[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
InChIInChI=1S/C39H65F3O8/c1-15-29-38(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/h18,20-21,23-30,32-33,35,45H,15-17,19H2,1-14H3/b22-18+/t20-,21+,23+,24+,25-,26+,27-,28-,29+,30?,32-,33+,35?,38-/m0/s1
InChIKeyPQJJAIPZXSLAJO-VZGJNWBJSA-N
MW718.93 g/mol
LogP8.43
Rot. Bonds5

About (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

(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 59078304) has the molecular formula C39H65F3O8 and a molecular weight of 718.93 g/mol. Its IUPAC name is (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(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 CID59078304
Molecular FormulaC39H65F3O8
Molecular Weight718.93 g/mol
Exact Mass718.46
IUPAC Name(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
SMILESCC[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
InChIInChI=1S/C39H65F3O8/c1-15-29-38(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/h18,20-21,23-30,32-33,35,45H,15-17,19H2,1-14H3/b22-18+/t20-,21+,23+,24+,25-,26+,27-,28-,29+,30?,32-,33+,35?,38-/m0/s1
InChIKeyPQJJAIPZXSLAJO-VZGJNWBJSA-N
XLogP8.43
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.93
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(E,4R)-6-[(3R,4S,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl]oxy-4-hydroxy-2-methyl-6-oxohex-2-enoic acid
CID 44288019
(3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 162882667
(3S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 162886586
(3S,5R,6R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 59078290
[(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
[(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
(3S,5R,6R,9R,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 91168293
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162955332
3-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[(2R)-4-[(1R)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 163017920
[(1S,3E,5R,7R,9R,15R,19R,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-[2-oxo-2-[(E)-4-oxopent-2-enoxy]ethyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 42602507
[(2S,3R,6R)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 58166211
(3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 59078287

Frequently Asked Questions

What is the IUPAC name of (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 (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 59078304) is (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 (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 (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.
What is the InChIKey of (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 PQJJAIPZXSLAJO-VZGJNWBJSA-N. The full InChI is InChI=1S/C39H65F3O8/c1-15-29-38(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/h18,20-21,23-30,32-33,35,45H,15-17,19H2,1-14H3/b22-18+/t20-,21+,23+,24+,25-,26+,27-,28-,29+,30?,32-,33+,35?,38-/m0/s1.
What are the key properties of (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?
(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 718.93 g/mol, XLogP of 8.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 59078304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).