(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

C28H32F2O4 — CID 70401300

IUPAC(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
SMILESC=C(Oc1ccccc1)[C@@]1(O)[C@@H](C)C[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@@]21C
InChIInChI=1S/C28H32F2O4/c1-16-12-20-21-14-23(29)22-13-18(31)10-11-25(22,3)27(21,30)24(32)15-26(20,4)28(16,33)17(2)34-19-8-6-5-7-9-19/h5-11,13,16,20-21,23-24,32-33H,2,12,14-15H2,1,3-4H3/t16-,20-,21-,23-,24-,25-,26-,27-,28-/m0/s1
InChIKeyLNQXQRZDJKNYRP-FVDRHZMZSA-N
MW470.56 g/mol
LogP4.88
Rot. Bonds3

About (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

(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 (PubChem CID 70401300) has the molecular formula C28H32F2O4 and a molecular weight of 470.56 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-(1-phenoxyethenyl)-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-(1-phenoxyethenyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID70401300
Molecular FormulaC28H32F2O4
Molecular Weight470.56 g/mol
Exact Mass470.23
IUPAC Name(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
SMILESC=C(Oc1ccccc1)[C@@]1(O)[C@@H](C)C[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@@]21C
InChIInChI=1S/C28H32F2O4/c1-16-12-20-21-14-23(29)22-13-18(31)10-11-25(22,3)27(21,30)24(32)15-26(20,4)28(16,33)17(2)34-19-8-6-5-7-9-19/h5-11,13,16,20-21,23-24,32-33H,2,12,14-15H2,1,3-4H3/t16-,20-,21-,23-,24-,25-,26-,27-,28-/m0/s1
InChIKeyLNQXQRZDJKNYRP-FVDRHZMZSA-N
XLogP4.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 18604503
(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
(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
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,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,11S,13S,14S,16R,17R)-17-(2-chloro-2-ethoxyacetyl)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22796259
S-(fluoromethyl) (6S,8S,9R,11S,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
CID 122130768
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-(chloromethyl) (6S,8S,9R,10R,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
CID 172873972
[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]-1-ethoxy-2-oxoethyl] thiocyanate
CID 22796275
(6S,8S,9R,10S,11R,13S,14S,16R,17R)-17-[(6S,8S,9R,10S,13S,14S,16S,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]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 169447059

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-(1-phenoxyethenyl)-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-(1-phenoxyethenyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 70401300) is (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.
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-(1-phenoxyethenyl)-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-(1-phenoxyethenyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is C=C(Oc1ccccc1)[C@@]1(O)[C@@H](C)C[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@@]21C.
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-(1-phenoxyethenyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is LNQXQRZDJKNYRP-FVDRHZMZSA-N. The full InChI is InChI=1S/C28H32F2O4/c1-16-12-20-21-14-23(29)22-13-18(31)10-11-25(22,3)27(21,30)24(32)15-26(20,4)28(16,33)17(2)34-19-8-6-5-7-9-19/h5-11,13,16,20-21,23-24,32-33H,2,12,14-15H2,1,3-4H3/t16-,20-,21-,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-(1-phenoxyethenyl)-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-(1-phenoxyethenyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 470.56 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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-(1-phenoxyethenyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70401300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).