[(1S,2R,7S,9R,11R,12S,15R,16S)-8,8-difluoro-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-5-enyl] acetate

C22H30F2O2 — CID 99576180

IUPAC[(1S,2R,7S,9R,11R,12S,15R,16S)-8,8-difluoro-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-5-enyl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H]2[C@@H]3C[C@H]4C(F)(F)[C@@]45C=CCC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H30F2O2/c1-13(25)26-18-7-6-15-14-12-17-21(22(17,23)24)10-5-4-9-20(21,3)16(14)8-11-19(15,18)2/h5,10,14-18H,4,6-9,11-12H2,1-3H3/t14-,15-,16-,17+,18+,19-,20+,21-/m0/s1
InChIKeySGMJHXMWTPRENE-QAQGGTBJSA-N
MW364.48 g/mol
LogP5.37
Rot. Bonds1

About [(1S,2R,7S,9R,11R,12S,15R,16S)-8,8-difluoro-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-5-enyl] acetate

[(1S,2R,7S,9R,11R,12S,15R,16S)-8,8-difluoro-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-5-enyl] acetate (PubChem CID 99576180) has the molecular formula C22H30F2O2 and a molecular weight of 364.48 g/mol. Its IUPAC name is [(1S,2R,7S,9R,11R,12S,15R,16S)-8,8-difluoro-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-5-enyl] acetate.

Molecular Properties

Compound Name[(1S,2R,7S,9R,11R,12S,15R,16S)-8,8-difluoro-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-5-enyl] acetate
PubChem CID99576180
Molecular FormulaC22H30F2O2
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name[(1S,2R,7S,9R,11R,12S,15R,16S)-8,8-difluoro-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-5-enyl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H]2[C@@H]3C[C@H]4C(F)(F)[C@@]45C=CCC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H30F2O2/c1-13(25)26-18-7-6-15-14-12-17-21(22(17,23)24)10-5-4-9-20(21,3)16(14)8-11-19(15,18)2/h5,10,14-18H,4,6-9,11-12H2,1-3H3/t14-,15-,16-,17+,18+,19-,20+,21-/m0/s1
InChIKeySGMJHXMWTPRENE-QAQGGTBJSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.48
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2R,7S,9R,11R,12S,15R,16S)-8,8-difluoro-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-5-enyl] acetate with MolForge

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Related Compounds

[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 15815897
[(5S,6R,8R,9S,10R,13S,14S)-17-acetyloxy-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134882960
[(1S,2R,5R,7R,8S,10R,11R,14R,15R)-8-acetyloxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate
CID 125030671
[(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate
CID 57373478
[(3S,5S,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-hydroxy-6,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154380678
[(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 2825569
[(3R,5R,6S,8S,9R,10R,13S,14R,17R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897150
[(8R,9R,10R,13S,14S)-17-acetyloxy-5-(2-bromoethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57209343
[(3S,5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-bromo-6-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67872837
[(1R,2R,5R,7R,9S,11S,12S,15R,16S)-15-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125035500
[(5S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 45043741
[(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15125810

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,7S,9R,11R,12S,15R,16S)-8,8-difluoro-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-5-enyl] acetate?
The IUPAC name of [(1S,2R,7S,9R,11R,12S,15R,16S)-8,8-difluoro-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-5-enyl] acetate (CID 99576180) is [(1S,2R,7S,9R,11R,12S,15R,16S)-8,8-difluoro-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-5-enyl] acetate.
What is the SMILES notation for [(1S,2R,7S,9R,11R,12S,15R,16S)-8,8-difluoro-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-5-enyl] acetate?
The canonical SMILES for [(1S,2R,7S,9R,11R,12S,15R,16S)-8,8-difluoro-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-5-enyl] acetate is CC(=O)O[C@@H]1CC[C@H]2[C@@H]3C[C@H]4C(F)(F)[C@@]45C=CCC[C@]5(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(1S,2R,7S,9R,11R,12S,15R,16S)-8,8-difluoro-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-5-enyl] acetate?
The InChIKey is SGMJHXMWTPRENE-QAQGGTBJSA-N. The full InChI is InChI=1S/C22H30F2O2/c1-13(25)26-18-7-6-15-14-12-17-21(22(17,23)24)10-5-4-9-20(21,3)16(14)8-11-19(15,18)2/h5,10,14-18H,4,6-9,11-12H2,1-3H3/t14-,15-,16-,17+,18+,19-,20+,21-/m0/s1.
What are the key properties of [(1S,2R,7S,9R,11R,12S,15R,16S)-8,8-difluoro-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-5-enyl] acetate?
[(1S,2R,7S,9R,11R,12S,15R,16S)-8,8-difluoro-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-5-enyl] acetate has a molecular weight of 364.48 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,7S,9R,11R,12S,15R,16S)-8,8-difluoro-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-5-enyl] acetate is sourced from PubChem (CID 99576180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).