(8S,9R,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde

C19H22F2O3 — CID 87695789

IUPAC(8S,9R,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde
SMILESC[C@]12CC[C@]3(C=O)c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)C2(F)F
InChIInChI=1S/C19H22F2O3/c1-17-6-7-18(10-22)13-5-3-12(23)8-11(13)2-4-14(18)15(17)9-16(24)19(17,20)21/h3,5,8,10,14-16,23-24H,2,4,6-7,9H2,1H3/t14-,15-,16+,17-,18-/m0/s1
InChIKeyNRVZSMLSHNVZBD-JCECYMMASA-N
MW336.38 g/mol
LogP3.21
Rot. Bonds1

About (8S,9R,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde

(8S,9R,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde (PubChem CID 87695789) has the molecular formula C19H22F2O3 and a molecular weight of 336.38 g/mol. Its IUPAC name is (8S,9R,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde.

Molecular Properties

Compound Name(8S,9R,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde
PubChem CID87695789
Molecular FormulaC19H22F2O3
Molecular Weight336.38 g/mol
Exact Mass336.15
IUPAC Name(8S,9R,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde
SMILESC[C@]12CC[C@]3(C=O)c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)C2(F)F
InChIInChI=1S/C19H22F2O3/c1-17-6-7-18(10-22)13-5-3-12(23)8-11(13)2-4-14(18)15(17)9-16(24)19(17,20)21/h3,5,8,10,14-16,23-24H,2,4,6-7,9H2,1H3/t14-,15-,16+,17-,18-/m0/s1
InChIKeyNRVZSMLSHNVZBD-JCECYMMASA-N
XLogP3.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9R,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde with MolForge

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Related Compounds

(8S,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde
CID 87695790
(8S,9R,13R,14S,16R)-9-but-1-enyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 69104870
[(8S,9R,13R,14S,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 10382635
[(9R,13S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate
CID 68811683
(8S,9R,11S,13S,14S)-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,9,11,16-tetrol
CID 139931643
1,5-dihydroxy-2,3-dihydroindene-1-carbaldehyde
CID 105437335
[(8S,9R,13R,14S,16R)-9-ethenyl-13-ethyl-3-hydroxy-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 10360798
(8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 90910768
[(8S,9R,13S,14S,16R,17R)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 3-sulfamoylbenzoate
CID 68811666
(1R,10S,11S,14S,15R,17R)-15-methyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2(7),3,5-triene-5,14-diol
CID 11887731
[(13R,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 3-sulfamoylbenzoate
CID 44610427
(8S,13S,14S,17R)-17-ethynyl-9-hydroperoxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 101064271

Frequently Asked Questions

What is the IUPAC name of (8S,9R,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde?
The IUPAC name of (8S,9R,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde (CID 87695789) is (8S,9R,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde.
What is the SMILES notation for (8S,9R,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde?
The canonical SMILES for (8S,9R,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde is C[C@]12CC[C@]3(C=O)c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)C2(F)F.
What is the InChIKey of (8S,9R,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde?
The InChIKey is NRVZSMLSHNVZBD-JCECYMMASA-N. The full InChI is InChI=1S/C19H22F2O3/c1-17-6-7-18(10-22)13-5-3-12(23)8-11(13)2-4-14(18)15(17)9-16(24)19(17,20)21/h3,5,8,10,14-16,23-24H,2,4,6-7,9H2,1H3/t14-,15-,16+,17-,18-/m0/s1.
What are the key properties of (8S,9R,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde?
(8S,9R,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde has a molecular weight of 336.38 g/mol, XLogP of 3.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde is sourced from PubChem (CID 87695789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).