potassium 3-[(2S,4S,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,12-dienyl]propanoate

C23H29KO4 — CID 70465665

IUPACpotassium 3-[(2S,4S,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,12-dienyl]propanoate
SMILESC[C@]12CCC(=O)C=C1[C@H]1C[C@H]1C1C2C=C[C@@]2(C)C1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIInChI=1S/C23H30O4.K/c1-21-7-3-13(24)11-18(21)14-12-15(14)20-16(21)4-8-22(2)17(20)5-9-23(22,27)10-6-19(25)26;/h4,8,11,14-17,20,27H,3,5-7,9-10,12H2,1-2H3,(H,25,26);/q;+1/p-1/t14-,15+,16?,17?,20?,21+,22-,23+;/m0./s1
InChIKeyBJHCCPLGAIYXRV-NGASFWOKSA-M
MW408.58 g/mol
LogP-0.58
Rot. Bonds3

About potassium 3-[(2S,4S,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,12-dienyl]propanoate

potassium 3-[(2S,4S,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,12-dienyl]propanoate (PubChem CID 70465665) has the molecular formula C23H29KO4 and a molecular weight of 408.58 g/mol. Its IUPAC name is potassium 3-[(2S,4S,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,12-dienyl]propanoate.

Molecular Properties

Compound Namepotassium 3-[(2S,4S,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,12-dienyl]propanoate
PubChem CID70465665
Molecular FormulaC23H29KO4
Molecular Weight408.58 g/mol
Exact Mass408.17
IUPAC Namepotassium 3-[(2S,4S,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,12-dienyl]propanoate
SMILESC[C@]12CCC(=O)C=C1[C@H]1C[C@H]1C1C2C=C[C@@]2(C)C1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIInChI=1S/C23H30O4.K/c1-21-7-3-13(24)11-18(21)14-12-15(14)20-16(21)4-8-22(2)17(20)5-9-23(22,27)10-6-19(25)26;/h4,8,11,14-17,20,27H,3,5-7,9-10,12H2,1-2H3,(H,25,26);/q;+1/p-1/t14-,15+,16?,17?,20?,21+,22-,23+;/m0./s1
InChIKeyBJHCCPLGAIYXRV-NGASFWOKSA-M
XLogP-0.58
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze potassium 3-[(2S,4S,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,12-dienyl]propanoate with MolForge

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Related Compounds

potassium 3-[(2R,4R,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]propanoate
CID 70480777
3-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 88695623
3-[(7R,8S,9S,10R,13S,14S,17R)-7-(2,2-dimethylpropanoylsulfanyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 88685751
(1R,2S,4S,10R,11S,14S,18S)-10,14-dimethyl-16-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione
CID 67742464
potassium;3-[(1R,2S,8R,10S,11S,12S,15R,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl]propanoic acid;sulfane
CID 169424730
(1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 57082413
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
(1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-15-hydroxy-15-(3-hydroxypropyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one
CID 169442139
3-[(6R,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 70617841
methyl 3-[(1R,2S,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl]propanoate;sulfane
CID 169431014
(4'R,5R,10'R,14'S)-10',14'-dimethylspiro[oxolane-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-2,7'-dione
CID 50909327
potassium 3-(14-hydroxy-9-methoxycarbonyl-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl)propanoate
CID 23671921

Frequently Asked Questions

What is the IUPAC name of potassium 3-[(2S,4S,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,12-dienyl]propanoate?
The IUPAC name of potassium 3-[(2S,4S,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,12-dienyl]propanoate (CID 70465665) is potassium 3-[(2S,4S,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,12-dienyl]propanoate.
What is the SMILES notation for potassium 3-[(2S,4S,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,12-dienyl]propanoate?
The canonical SMILES for potassium 3-[(2S,4S,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,12-dienyl]propanoate is C[C@]12CCC(=O)C=C1[C@H]1C[C@H]1C1C2C=C[C@@]2(C)C1CC[C@@]2(O)CCC(=O)[O-].[K+].
What is the InChIKey of potassium 3-[(2S,4S,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,12-dienyl]propanoate?
The InChIKey is BJHCCPLGAIYXRV-NGASFWOKSA-M. The full InChI is InChI=1S/C23H30O4.K/c1-21-7-3-13(24)11-18(21)14-12-15(14)20-16(21)4-8-22(2)17(20)5-9-23(22,27)10-6-19(25)26;/h4,8,11,14-17,20,27H,3,5-7,9-10,12H2,1-2H3,(H,25,26);/q;+1/p-1/t14-,15+,16?,17?,20?,21+,22-,23+;/m0./s1.
What are the key properties of potassium 3-[(2S,4S,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,12-dienyl]propanoate?
potassium 3-[(2S,4S,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,12-dienyl]propanoate has a molecular weight of 408.58 g/mol, XLogP of -0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[(2S,4S,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,12-dienyl]propanoate is sourced from PubChem (CID 70465665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).