(1S,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one

C21H27F5O3 — CID 91603838

IUPAC(1S,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC45OC4C(=O)CC[C@]35C)[C@@H]1CCC2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H27F5O3/c1-16-8-6-14(27)15-18(16,29-15)9-3-11-12(16)4-7-17(2)13(11)5-10-19(17,28)20(22,23)21(24,25)26/h11-13,15,28H,3-10H2,1-2H3/t11-,12+,13+,15?,16-,17+,18?,19?/m1/s1
InChIKeyYMZVIUZAMILBID-HFIRICQJSA-N
MW422.43 g/mol
LogP4.66
Rot. Bonds1

About (1S,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one

(1S,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one (PubChem CID 91603838) has the molecular formula C21H27F5O3 and a molecular weight of 422.43 g/mol. Its IUPAC name is (1S,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one.

Molecular Properties

Compound Name(1S,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one
PubChem CID91603838
Molecular FormulaC21H27F5O3
Molecular Weight422.43 g/mol
Exact Mass422.19
IUPAC Name(1S,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC45OC4C(=O)CC[C@]35C)[C@@H]1CCC2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H27F5O3/c1-16-8-6-14(27)15-18(16,29-15)9-3-11-12(16)4-7-17(2)13(11)5-10-19(17,28)20(22,23)21(24,25)26/h11-13,15,28H,3-10H2,1-2H3/t11-,12+,13+,15?,16-,17+,18?,19?/m1/s1
InChIKeyYMZVIUZAMILBID-HFIRICQJSA-N
XLogP4.66
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,6S,8S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione
CID 154792934
3-[(1R,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]propyl acetate
CID 57200322
(10R,13S,17R)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10179354
(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87879836
(10R,13S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10180422
[2-[(1S,2R,6S,8S,11S,12S,15S,16S)-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate
CID 10960075
(8R,9R,10S,13S,14S)-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 87879839
(8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87879910
[(1S,2R,6S,8S,11S,12S,15S,16S,18R)-15-acetyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-18-yl] acetate
CID 99600269
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 12019719
(1S,11R,12S,15R,16S)-15-ethynyl-15-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one
CID 146181234
(1S,2S,11S,12S,16S)-1-fluoro-18-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione
CID 88841846

Frequently Asked Questions

What is the IUPAC name of (1S,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one?
The IUPAC name of (1S,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one (CID 91603838) is (1S,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one.
What is the SMILES notation for (1S,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one?
The canonical SMILES for (1S,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one is C[C@]12CC[C@H]3[C@@H](CCC45OC4C(=O)CC[C@]35C)[C@@H]1CCC2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of (1S,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one?
The InChIKey is YMZVIUZAMILBID-HFIRICQJSA-N. The full InChI is InChI=1S/C21H27F5O3/c1-16-8-6-14(27)15-18(16,29-15)9-3-11-12(16)4-7-17(2)13(11)5-10-19(17,28)20(22,23)21(24,25)26/h11-13,15,28H,3-10H2,1-2H3/t11-,12+,13+,15?,16-,17+,18?,19?/m1/s1.
What are the key properties of (1S,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one?
(1S,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one has a molecular weight of 422.43 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one is sourced from PubChem (CID 91603838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).