potassium;3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;hydride

C23H31KO3 — CID 173418007

IUPACpotassium;3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;hydride
SMILESC=C1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1CCC(=O)O.[H-].[K+]
InChIInChI=1S/C23H30O3.K.H/c1-14-12-20-17-5-4-15-13-16(24)8-10-22(15,2)19(17)9-11-23(20,3)18(14)6-7-21(25)26;;/h4-5,13,17-20H,1,6-12H2,2-3H3,(H,25,26);;/q;+1;-1/t17-,18+,19+,20+,22+,23-;;/m1../s1
InChIKeyRWGYACXDLVARQY-MCZYRPASSA-N
MW394.60 g/mol
LogP2.06
Rot. Bonds3

About potassium;3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;hydride

potassium;3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;hydride (PubChem CID 173418007) has the molecular formula C23H31KO3 and a molecular weight of 394.60 g/mol. Its IUPAC name is potassium;3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;hydride.

Molecular Properties

Compound Namepotassium;3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;hydride
PubChem CID173418007
Molecular FormulaC23H31KO3
Molecular Weight394.60 g/mol
Exact Mass394.19
IUPAC Namepotassium;3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;hydride
SMILESC=C1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1CCC(=O)O.[H-].[K+]
InChIInChI=1S/C23H30O3.K.H/c1-14-12-20-17-5-4-15-13-16(24)8-10-22(15,2)19(17)9-11-23(20,3)18(14)6-7-21(25)26;;/h4-5,13,17-20H,1,6-12H2,2-3H3,(H,25,26);;/q;+1;-1/t17-,18+,19+,20+,22+,23-;;/m1../s1
InChIKeyRWGYACXDLVARQY-MCZYRPASSA-N
XLogP2.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze potassium;3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;hydride with MolForge

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Related Compounds

3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 57007436
3-[(8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 162018564
(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126969007
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 90906743
17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;prop-1-en-2-ol
CID 142850069
(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 124514851
(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11875278
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657
(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) propanoate
CID 14333868
(8R,9S,10S,13S,14R)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 163014958
methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 67859726
(8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 154230465

Frequently Asked Questions

What is the IUPAC name of potassium;3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;hydride?
The IUPAC name of potassium;3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;hydride (CID 173418007) is potassium;3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;hydride.
What is the SMILES notation for potassium;3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;hydride?
The canonical SMILES for potassium;3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;hydride is C=C1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1CCC(=O)O.[H-].[K+].
What is the InChIKey of potassium;3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;hydride?
The InChIKey is RWGYACXDLVARQY-MCZYRPASSA-N. The full InChI is InChI=1S/C23H30O3.K.H/c1-14-12-20-17-5-4-15-13-16(24)8-10-22(15,2)19(17)9-11-23(20,3)18(14)6-7-21(25)26;;/h4-5,13,17-20H,1,6-12H2,2-3H3,(H,25,26);;/q;+1;-1/t17-,18+,19+,20+,22+,23-;;/m1../s1.
What are the key properties of potassium;3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;hydride?
potassium;3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;hydride has a molecular weight of 394.60 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;hydride is sourced from PubChem (CID 173418007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).