(3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione

C22H35FO6 — CID 71193889

IUPAC(3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
SMILESCC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)C[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)O
InChIInChI=1S/C22H35FO6/c1-9-16-21(6,27)12-14(3)17(24)13(2)10-20(5,28-8)11-15(4)18(25)22(7,23)19(26)29-16/h12-13,15-16,27H,9-11H2,1-8H3/b14-12+/t13-,15-,16-,20-,21+,22+/m1/s1
InChIKeyXIWFIZDLQUJPBP-SCILBYMUSA-N
MW414.51 g/mol
LogP3.34
Rot. Bonds2

About (3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione

(3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione (PubChem CID 71193889) has the molecular formula C22H35FO6 and a molecular weight of 414.51 g/mol. Its IUPAC name is (3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione.

Molecular Properties

Compound Name(3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
PubChem CID71193889
Molecular FormulaC22H35FO6
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Name(3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
SMILESCC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)C[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)O
InChIInChI=1S/C22H35FO6/c1-9-16-21(6,27)12-14(3)17(24)13(2)10-20(5,28-8)11-15(4)18(25)22(7,23)19(26)29-16/h12-13,15-16,27H,9-11H2,1-8H3/b14-12+/t13-,15-,16-,20-,21+,22+/m1/s1
InChIKeyXIWFIZDLQUJPBP-SCILBYMUSA-N
XLogP3.34
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione with MolForge

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Related Compounds

(3R,5R,6R,7R,9R,13S,14R)-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 90707454
(3R,4S,5S,6R,7S,9R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,10-dione
CID 91227312
(3E,5R,6R,7R,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-4-prop-2-enoxy-1-oxacyclotetradeca-3,11-diene-2,10-dione
CID 53239474
CID 72799876
CID 72799876
(3R,4S,5S,6R,7R,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,10-dione
CID 170793096
[(Z)-[amino-[(1R,2S,5S,7R,9R,11R,13R,14S,15R)-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino]oxymethylphosphinous acid
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3-[1-(4-aminobutyl)triazol-4-yl]aniline;(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(3S,5R,6R,7R,9R,11E,13S,14R)-6-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
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[(2S,3R,6R)-2-[[(3R,4S,5S,6R,7R,9R,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 123822580
(1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
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[(2R,3S,4E,7R,9S,11R,13R)-12-ethenyl-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-[(4-methoxyphenyl)methylsulfanyl]acetate
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(1R,2S,5S,7R,9R,11R,13R,14S,15R)-2,5-difluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
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(2R,3S,4R,5R,8R,10R,11R,12R,14S)-11-[(2S)-butan-2-yl]-2-ethyl-14-fluoro-3,4-dihydroxy-10-methoxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
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Frequently Asked Questions

What is the IUPAC name of (3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?
The IUPAC name of (3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione (CID 71193889) is (3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione.
What is the SMILES notation for (3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?
The canonical SMILES for (3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)C[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)O.
What is the InChIKey of (3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?
The InChIKey is XIWFIZDLQUJPBP-SCILBYMUSA-N. The full InChI is InChI=1S/C22H35FO6/c1-9-16-21(6,27)12-14(3)17(24)13(2)10-20(5,28-8)11-15(4)18(25)22(7,23)19(26)29-16/h12-13,15-16,27H,9-11H2,1-8H3/b14-12+/t13-,15-,16-,20-,21+,22+/m1/s1.
What are the key properties of (3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?
(3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione has a molecular weight of 414.51 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione is sourced from PubChem (CID 71193889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).