(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione

C40H69F3O8 — CID 59078364

IUPAC(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-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@H](C)[C@@H](O)[C@]1(C)C(F)(F)F
InChIInChI=1S/C40H69F3O8/c1-16-29-39(15,40(41,42)43)33(45)24(6)31(44)21(3)18-38(13,14)34(51-36-23(5)20(2)17-22(4)47-36)25(7)32(26(8)35(46)49-29)50-30-19-37(11,12)27(9)28(10)48-30/h20-30,32-34,36,45H,16-19H2,1-15H3/t20-,21+,22+,23+,24-,25-,26+,27-,28-,29+,30?,32-,33+,34+,36?,39+/m0/s1
InChIKeyUZOFOUKPNPLTQJ-QLTHGALKSA-N
MW734.98 g/mol
LogP8.76
Rot. Bonds5

About (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione (PubChem CID 59078364) has the molecular formula C40H69F3O8 and a molecular weight of 734.98 g/mol. Its IUPAC name is (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
PubChem CID59078364
Molecular FormulaC40H69F3O8
Molecular Weight734.98 g/mol
Exact Mass734.49
IUPAC Name(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-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@H](C)[C@@H](O)[C@]1(C)C(F)(F)F
InChIInChI=1S/C40H69F3O8/c1-16-29-39(15,40(41,42)43)33(45)24(6)31(44)21(3)18-38(13,14)34(51-36-23(5)20(2)17-22(4)47-36)25(7)32(26(8)35(46)49-29)50-30-19-37(11,12)27(9)28(10)48-30/h20-30,32-34,36,45H,16-19H2,1-15H3/t20-,21+,22+,23+,24-,25-,26+,27-,28-,29+,30?,32-,33+,34+,36?,39+/m0/s1
InChIKeyUZOFOUKPNPLTQJ-QLTHGALKSA-N
XLogP8.76
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.98
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione with MolForge

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Launch Full Analysis

Related Compounds

[(3S,4S,5R,7R,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
CID 53302699
[(2R,3S,4S,5R,7R,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
CID 162821112
12-[(3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid
CID 53649639
12-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid
CID 53649640
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-(2-fluoroethyl)-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 58618774
2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid
CID 46844792
[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoate
CID 90875905
[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (5R)-5-hydroxy-2-[(1R)-1-hydroxydodecyl]-3-oxohexadecanoate
CID 91565327
5-tert-butyl-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid
CID 57064034
(4R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-10-hydroxy-2,6-dimethyl-5-(oxan-2-yloxy)undecan-3-one
CID 58900743
(4R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-10-hydroxy-2,4,6-trimethyl-5-(oxan-2-yloxy)undecan-3-one
CID 58900754
(3R,4S,5S,6R,9R,11R,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione
CID 59073469

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione (CID 59078364) is (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-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@H](C)[C@@H](O)[C@]1(C)C(F)(F)F.
What is the InChIKey of (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
The InChIKey is UZOFOUKPNPLTQJ-QLTHGALKSA-N. The full InChI is InChI=1S/C40H69F3O8/c1-16-29-39(15,40(41,42)43)33(45)24(6)31(44)21(3)18-38(13,14)34(51-36-23(5)20(2)17-22(4)47-36)25(7)32(26(8)35(46)49-29)50-30-19-37(11,12)27(9)28(10)48-30/h20-30,32-34,36,45H,16-19H2,1-15H3/t20-,21+,22+,23+,24-,25-,26+,27-,28-,29+,30?,32-,33+,34+,36?,39+/m0/s1.
What are the key properties of (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione has a molecular weight of 734.98 g/mol, XLogP of 8.76, 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,11R,12R,13S,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 59078364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).