(2S,8R,10S,11S,13R,14R,15S)-14-bromo-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one

C22H26BrFO4 — CID 6454166

IUPAC(2S,8R,10S,11S,13R,14R,15S)-14-bromo-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
SMILESC[C@@H]1C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)C34OC4C[C@]2(C)[C@@]1(Br)C(=O)CO
InChIInChI=1S/C22H26BrFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)22(14)18(28-22)9-20(13,3)21(11,23)17(27)10-25/h4-5,7,11,13-14,16,18,25H,6,8-10H2,1-3H3/t11-,13+,14+,16-,18?,19+,20+,21+,22?/m1/s1
InChIKeyAHRBEUCKLPVLDF-HBWPZUFKSA-N
MW453.35 g/mol
LogP3.31
Rot. Bonds2

About (2S,8R,10S,11S,13R,14R,15S)-14-bromo-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one

(2S,8R,10S,11S,13R,14R,15S)-14-bromo-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one (PubChem CID 6454166) has the molecular formula C22H26BrFO4 and a molecular weight of 453.35 g/mol. Its IUPAC name is (2S,8R,10S,11S,13R,14R,15S)-14-bromo-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one.

Molecular Properties

Compound Name(2S,8R,10S,11S,13R,14R,15S)-14-bromo-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
PubChem CID6454166
Molecular FormulaC22H26BrFO4
Molecular Weight453.35 g/mol
Exact Mass452.10
IUPAC Name(2S,8R,10S,11S,13R,14R,15S)-14-bromo-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
SMILESC[C@@H]1C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)C34OC4C[C@]2(C)[C@@]1(Br)C(=O)CO
InChIInChI=1S/C22H26BrFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)22(14)18(28-22)9-20(13,3)21(11,23)17(27)10-25/h4-5,7,11,13-14,16,18,25H,6,8-10H2,1-3H3/t11-,13+,14+,16-,18?,19+,20+,21+,22?/m1/s1
InChIKeyAHRBEUCKLPVLDF-HBWPZUFKSA-N
XLogP3.31
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,8R,10S,11S,13R,14R,15S)-14-bromo-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one with MolForge

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Related Compounds

(1S,2S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 171035317
[2-[(1S,2S,8S,13R,14R,15S,17R)-8-fluoro-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 58752655
[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-8-fluoro-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 87881610
(1S,2S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,8,13,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 171034792
[2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-acetyloxy-8-fluoro-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 87881605
(1S,2S,8S,11S,13R,14S,15S,17S)-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 71316379
(1S,8S,13R,14R,17S)-8-fluoro-2,13,15-trimethyl-5-oxo-14-propanoyloxy-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carbothioic S-acid
CID 58653053
(1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid
CID 169440519
[(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate
CID 88761938
[(1S,2S,8S,10S,11S,13R,14R,15S,17R)-8-fluoro-14-(fluoromethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate
CID 10229682
[(1S,2S,8S,10S,11S,14R,15S,17S)-14-(2-chloroacetyl)-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate
CID 57261706
[2-[(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] propanoate
CID 57187274

Frequently Asked Questions

What is the IUPAC name of (2S,8R,10S,11S,13R,14R,15S)-14-bromo-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one?
The IUPAC name of (2S,8R,10S,11S,13R,14R,15S)-14-bromo-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one (CID 6454166) is (2S,8R,10S,11S,13R,14R,15S)-14-bromo-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one.
What is the SMILES notation for (2S,8R,10S,11S,13R,14R,15S)-14-bromo-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one?
The canonical SMILES for (2S,8R,10S,11S,13R,14R,15S)-14-bromo-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one is C[C@@H]1C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)C34OC4C[C@]2(C)[C@@]1(Br)C(=O)CO.
What is the InChIKey of (2S,8R,10S,11S,13R,14R,15S)-14-bromo-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one?
The InChIKey is AHRBEUCKLPVLDF-HBWPZUFKSA-N. The full InChI is InChI=1S/C22H26BrFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)22(14)18(28-22)9-20(13,3)21(11,23)17(27)10-25/h4-5,7,11,13-14,16,18,25H,6,8-10H2,1-3H3/t11-,13+,14+,16-,18?,19+,20+,21+,22?/m1/s1.
What are the key properties of (2S,8R,10S,11S,13R,14R,15S)-14-bromo-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one?
(2S,8R,10S,11S,13R,14R,15S)-14-bromo-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one has a molecular weight of 453.35 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R,10S,11S,13R,14R,15S)-14-bromo-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one is sourced from PubChem (CID 6454166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).