potassium 3-[(10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propanoate

C22H30FKO5 — CID 23692778

IUPACpotassium 3-[(10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
SMILESC[C@]12CCC(=O)C=C1CCC1C3CC[C@@](O)(CCC(=O)[O-])[C@@]3(C)C[C@H](O)C12F.[K+]
InChIInChI=1S/C22H31FO5.K/c1-19-8-5-14(24)11-13(19)3-4-16-15-6-9-21(28,10-7-18(26)27)20(15,2)12-17(25)22(16,19)23;/h11,15-17,25,28H,3-10,12H2,1-2H3,(H,26,27);/q;+1/p-1/t15?,16?,17-,19-,20-,21+,22?;/m0./s1
InChIKeyQCXHKKYTSUZRDF-KJVJEOKVSA-M
MW432.57 g/mol
LogP-1.15
Rot. Bonds3

About potassium 3-[(10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propanoate

potassium 3-[(10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propanoate (PubChem CID 23692778) has the molecular formula C22H30FKO5 and a molecular weight of 432.57 g/mol. Its IUPAC name is potassium 3-[(10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propanoate.

Molecular Properties

Compound Namepotassium 3-[(10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
PubChem CID23692778
Molecular FormulaC22H30FKO5
Molecular Weight432.57 g/mol
Exact Mass432.17
IUPAC Namepotassium 3-[(10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
SMILESC[C@]12CCC(=O)C=C1CCC1C3CC[C@@](O)(CCC(=O)[O-])[C@@]3(C)C[C@H](O)C12F.[K+]
InChIInChI=1S/C22H31FO5.K/c1-19-8-5-14(24)11-13(19)3-4-16-15-6-9-21(28,10-7-18(26)27)20(15,2)12-17(25)22(16,19)23;/h11,15-17,25,28H,3-10,12H2,1-2H3,(H,26,27);/q;+1/p-1/t15?,16?,17-,19-,20-,21+,22?;/m0./s1
InChIKeyQCXHKKYTSUZRDF-KJVJEOKVSA-M
XLogP-1.15
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze potassium 3-[(10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propanoate with MolForge

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Related Compounds

(8S,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 69042766
9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 3387
(8R,9S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 163285195
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 59526504
17-acetyl-9-fluoro-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 3899565
(8S,9S,10S,11S,13S,14R,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53315142
(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 92531864
[2-[(9R,10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 6710659
9-fluoro-11,17-dihydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 76710349
17-acetyl-17-[(17-acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)peroxy]-9-fluoro-11-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 155573643
(9R,17S)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 6429900
(9R,17R)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 6429868

Frequently Asked Questions

What is the IUPAC name of potassium 3-[(10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propanoate?
The IUPAC name of potassium 3-[(10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propanoate (CID 23692778) is potassium 3-[(10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propanoate.
What is the SMILES notation for potassium 3-[(10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propanoate?
The canonical SMILES for potassium 3-[(10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propanoate is C[C@]12CCC(=O)C=C1CCC1C3CC[C@@](O)(CCC(=O)[O-])[C@@]3(C)C[C@H](O)C12F.[K+].
What is the InChIKey of potassium 3-[(10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propanoate?
The InChIKey is QCXHKKYTSUZRDF-KJVJEOKVSA-M. The full InChI is InChI=1S/C22H31FO5.K/c1-19-8-5-14(24)11-13(19)3-4-16-15-6-9-21(28,10-7-18(26)27)20(15,2)12-17(25)22(16,19)23;/h11,15-17,25,28H,3-10,12H2,1-2H3,(H,26,27);/q;+1/p-1/t15?,16?,17-,19-,20-,21+,22?;/m0./s1.
What are the key properties of potassium 3-[(10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propanoate?
potassium 3-[(10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propanoate has a molecular weight of 432.57 g/mol, XLogP of -1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[(10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propanoate is sourced from PubChem (CID 23692778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).