(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-phenoxyoxiran-2-yl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C28H32F2O5 — CID 88636501

IUPAC(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-phenoxyoxiran-2-yl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1(O)C1(Oc2ccccc2)CO1
InChIInChI=1S/C28H32F2O5/c1-16-11-19-20-13-22(29)21-12-17(31)9-10-24(21,2)27(20,30)23(32)14-25(19,3)28(16,33)26(15-34-26)35-18-7-5-4-6-8-18/h4-10,12,16,19-20,22-23,32-33H,11,13-15H2,1-3H3/t16-,19-,20-,22-,23-,24-,25-,26?,27-,28?/m0/s1
InChIKeyGCFWXYXNHRINCL-YGDAOGMASA-N
MW486.56 g/mol
LogP4.09
Rot. Bonds3

About (6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-phenoxyoxiran-2-yl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-phenoxyoxiran-2-yl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 88636501) has the molecular formula C28H32F2O5 and a molecular weight of 486.56 g/mol. Its IUPAC name is (6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-phenoxyoxiran-2-yl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-phenoxyoxiran-2-yl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID88636501
Molecular FormulaC28H32F2O5
Molecular Weight486.56 g/mol
Exact Mass486.22
IUPAC Name(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-phenoxyoxiran-2-yl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1(O)C1(Oc2ccccc2)CO1
InChIInChI=1S/C28H32F2O5/c1-16-11-19-20-13-22(29)21-12-17(31)9-10-24(21,2)27(20,30)23(32)14-25(19,3)28(16,33)26(15-34-26)35-18-7-5-4-6-8-18/h4-10,12,16,19-20,22-23,32-33H,11,13-15H2,1-3H3/t16-,19-,20-,22-,23-,24-,25-,26?,27-,28?/m0/s1
InChIKeyGCFWXYXNHRINCL-YGDAOGMASA-N
XLogP4.09
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-phenoxyoxiran-2-yl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70401300
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl chloride
CID 169440690
2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 68911745
6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 4198846
2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
CID 131667678
(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 22815634
(6S,8S,9S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 86333382
(6S,8R,9S,10S,11S,13R,14R,16R,17S)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918796
[(6S,8S,9R,10S,13S,14S,16S,17R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 70520424
S-(hydroxymethyl) (6S,9R,11S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
CID 58653075
S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate;furan-2-carboxylic acid
CID 87486840
[(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-(2-bromoacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22797259

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-phenoxyoxiran-2-yl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-phenoxyoxiran-2-yl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 88636501) is (6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-phenoxyoxiran-2-yl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-phenoxyoxiran-2-yl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-phenoxyoxiran-2-yl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1(O)C1(Oc2ccccc2)CO1.
What is the InChIKey of (6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-phenoxyoxiran-2-yl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is GCFWXYXNHRINCL-YGDAOGMASA-N. The full InChI is InChI=1S/C28H32F2O5/c1-16-11-19-20-13-22(29)21-12-17(31)9-10-24(21,2)27(20,30)23(32)14-25(19,3)28(16,33)26(15-34-26)35-18-7-5-4-6-8-18/h4-10,12,16,19-20,22-23,32-33H,11,13-15H2,1-3H3/t16-,19-,20-,22-,23-,24-,25-,26?,27-,28?/m0/s1.
What are the key properties of (6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-phenoxyoxiran-2-yl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-phenoxyoxiran-2-yl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 486.56 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-phenoxyoxiran-2-yl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88636501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).