9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one

C22H27FO5 — CID 75000659

IUPAC9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
SMILESCC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)=CC2(C)C1(O)C(=O)CO
InChIInChI=1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9-10,12,15-16,24,26,28H,4-5,8,11H2,1-3H3
InChIKeyMVDXDDKKTDRSCE-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.59
Rot. Bonds2

About 9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one

9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one (PubChem CID 75000659) has the molecular formula C22H27FO5 and a molecular weight of 390.45 g/mol. Its IUPAC name is 9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
PubChem CID75000659
Molecular FormulaC22H27FO5
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
SMILESCC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)=CC2(C)C1(O)C(=O)CO
InChIInChI=1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9-10,12,15-16,24,26,28H,4-5,8,11H2,1-3H3
InChIKeyMVDXDDKKTDRSCE-UHFFFAOYSA-N
XLogP2.59
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
CID 70603309
(9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
CID 59311340
(8R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 175434953
(8S,9R,10S,11R,13R,14R,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918511
(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 21140858
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;hydrochloride
CID 71082506
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;formic acid
CID 175553608
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;propane
CID 90689368
acetic acid;(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70542684
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;isothiocyanic acid
CID 175578797
(8R,9S,10S,11S,13R,14R,16S,17S)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124935817
(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-11-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22793375

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one (CID 75000659) is 9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one is CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)=CC2(C)C1(O)C(=O)CO.
What is the InChIKey of 9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MVDXDDKKTDRSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9-10,12,15-16,24,26,28H,4-5,8,11H2,1-3H3.
What are the key properties of 9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one?
9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 390.45 g/mol, XLogP of 2.59, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 75000659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).