(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-17-(2-propan-2-yloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C24H32F2O6 — CID 146436135

IUPAC(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-17-(2-propan-2-yloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)OCC(=O)[C@@]1(O)[C@H](O)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/C24H32F2O6/c1-12(2)32-11-20(30)24(31)18(28)9-14-15-8-17(25)16-7-13(27)5-6-21(16,3)23(15,26)19(29)10-22(14,24)4/h5-7,12,14-15,17-19,28-29,31H,8-11H2,1-4H3/t14-,15-,17-,18+,19-,21-,22-,23-,24-/m0/s1
InChIKeyAASAOSSHXSDLNR-KZVRNDEJSA-N
MW454.51 g/mol
LogP2.00
Rot. Bonds4

About (6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-17-(2-propan-2-yloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-17-(2-propan-2-yloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 146436135) has the molecular formula C24H32F2O6 and a molecular weight of 454.51 g/mol. Its IUPAC name is (6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-17-(2-propan-2-yloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-17-(2-propan-2-yloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID146436135
Molecular FormulaC24H32F2O6
Molecular Weight454.51 g/mol
Exact Mass454.22
IUPAC Name(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-17-(2-propan-2-yloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)OCC(=O)[C@@]1(O)[C@H](O)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/C24H32F2O6/c1-12(2)32-11-20(30)24(31)18(28)9-14-15-8-17(25)16-7-13(27)5-6-21(16,3)23(15,26)19(29)10-22(14,24)4/h5-7,12,14-15,17-19,28-29,31H,8-11H2,1-4H3/t14-,15-,17-,18+,19-,21-,22-,23-,24-/m0/s1
InChIKeyAASAOSSHXSDLNR-KZVRNDEJSA-N
XLogP2.00
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-17-(2-propan-2-yloxyacetyl)-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,16R,17S)-17-(2-ethoxyacetyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 146440231
[2-[(6R,8S,9R,10S,11S,13S,14S,16R,17S)-16-acetyloxy-6,9-difluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 20841886
(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
[2-[(9R,10R,13S,17S)-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-oxoethyl] 2,2-dimethylpropanoate
CID 16757681
[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,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,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
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
(8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-[2-(2-hydroxypropylsulfanyl)acetyl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 56985803
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
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
(6S,9R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 167164861

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-17-(2-propan-2-yloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-17-(2-propan-2-yloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 146436135) is (6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-17-(2-propan-2-yloxyacetyl)-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,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-17-(2-propan-2-yloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-17-(2-propan-2-yloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is CC(C)OCC(=O)[C@@]1(O)[C@H](O)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,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-17-(2-propan-2-yloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is AASAOSSHXSDLNR-KZVRNDEJSA-N. The full InChI is InChI=1S/C24H32F2O6/c1-12(2)32-11-20(30)24(31)18(28)9-14-15-8-17(25)16-7-13(27)5-6-21(16,3)23(15,26)19(29)10-22(14,24)4/h5-7,12,14-15,17-19,28-29,31H,8-11H2,1-4H3/t14-,15-,17-,18+,19-,21-,22-,23-,24-/m0/s1.
What are the key properties of (6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-17-(2-propan-2-yloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-17-(2-propan-2-yloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 454.51 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-17-(2-propan-2-yloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 146436135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).