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

C23H31KO4 — CID 70480777

IUPACpotassium 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
SMILESC[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1C1C2CC[C@@]2(C)C1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIInChI=1S/C23H32O4.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;/h11,14-17,20,27H,3-10,12H2,1-2H3,(H,25,26);/q;+1/p-1/t14-,15+,16?,17?,20?,21-,22+,23-;/m1./s1
InChIKeyNLSAMWIBIQWHTK-LTWHJRNVSA-M
MW410.60 g/mol
LogP-0.36
Rot. Bonds3

About 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

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 (PubChem CID 70480777) has the molecular formula C23H31KO4 and a molecular weight of 410.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepotassium 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
PubChem CID70480777
Molecular FormulaC23H31KO4
Molecular Weight410.60 g/mol
Exact Mass410.19
IUPAC Namepotassium 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
SMILESC[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1C1C2CC[C@@]2(C)C1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIInChI=1S/C23H32O4.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;/h11,14-17,20,27H,3-10,12H2,1-2H3,(H,25,26);/q;+1/p-1/t14-,15+,16?,17?,20?,21-,22+,23-;/m1./s1
InChIKeyNLSAMWIBIQWHTK-LTWHJRNVSA-M
XLogP-0.36
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
(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
(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
(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
3-[(7R,8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 6604899
3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 20638078
(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-[(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
3-[(6S,7S,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-7-propan-2-yloxycarbonyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 70617924
methyl 3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 57181900
3-[(1S,2R,9R,11R,12R,13S,16R,17S)-16-hydroxy-2,17-dimethyl-6-oxo-4-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl]propanoic acid
CID 87985588

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1C1C2CC[C@@]2(C)C1CC[C@@]2(O)CCC(=O)[O-].[K+].
What is the InChIKey of 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?
The InChIKey is NLSAMWIBIQWHTK-LTWHJRNVSA-M. The full InChI is InChI=1S/C23H32O4.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;/h11,14-17,20,27H,3-10,12H2,1-2H3,(H,25,26);/q;+1/p-1/t14-,15+,16?,17?,20?,21-,22+,23-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 410.60 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70480777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).