(6S,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-6,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C21H29FO3 — CID 57057835

IUPAC(6S,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-6,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C)CC[C@]2(F)[C@H]2CCC(=O)C=C12
InChIInChI=1S/C21H29FO3/c1-12-9-18-16-5-6-17(19(25)11-23)20(16,2)7-8-21(18,22)15-4-3-13(24)10-14(12)15/h10,12,15-18,23H,3-9,11H2,1-2H3/t12-,15-,16-,17+,18-,20-,21-/m0/s1
InChIKeyLEKPNANQJHMCIB-GSBFXPBQSA-N
MW348.46 g/mol
LogP3.64
Rot. Bonds2

About (6S,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-6,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(6S,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-6,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57057835) has the molecular formula C21H29FO3 and a molecular weight of 348.46 g/mol. Its IUPAC name is (6S,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-6,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-6,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID57057835
Molecular FormulaC21H29FO3
Molecular Weight348.46 g/mol
Exact Mass348.21
IUPAC Name(6S,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-6,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C)CC[C@]2(F)[C@H]2CCC(=O)C=C12
InChIInChI=1S/C21H29FO3/c1-12-9-18-16-5-6-17(19(25)11-23)20(16,2)7-8-21(18,22)15-4-3-13(24)10-14(12)15/h10,12,15-18,23H,3-9,11H2,1-2H3/t12-,15-,16-,17+,18-,20-,21-/m0/s1
InChIKeyLEKPNANQJHMCIB-GSBFXPBQSA-N
XLogP3.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-6,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

[2-[(6S,8S,9R,10S,13S,14S,17S)-6-bromo-9-fluoro-13-methyl-3-oxo-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 57161529
(6S,8R,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57039635
17-(2-hydroxyacetyl)-9,10,13-trimethyl-6-sulfanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;methanamine
CID 142124265
(8S,9S,10S,13S,14S,17S)-17-acetyl-9,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56842101
(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029
[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate
CID 57032615
(8S,9R,10S,13S,14S,17S)-9-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl bromide
CID 56993125
(8R,9S,10R,13S,14S,17S)-1-fluoro-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70355800
(1S,5S,12S)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 58635918
(8S,9S,10R,11S,13S,14S,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154092316
(6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 50990720

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-6,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-6,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 57057835) is (6S,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-6,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-6,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-6,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C)CC[C@]2(F)[C@H]2CCC(=O)C=C12.
What is the InChIKey of (6S,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-6,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is LEKPNANQJHMCIB-GSBFXPBQSA-N. The full InChI is InChI=1S/C21H29FO3/c1-12-9-18-16-5-6-17(19(25)11-23)20(16,2)7-8-21(18,22)15-4-3-13(24)10-14(12)15/h10,12,15-18,23H,3-9,11H2,1-2H3/t12-,15-,16-,17+,18-,20-,21-/m0/s1.
What are the key properties of (6S,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-6,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(6S,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-6,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 348.46 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-6,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57057835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).