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

C23H40KO5S5+ — CID 169424730

IUPACpotassium;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
SMILESC[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3CC[C@@](O)(CCC(=O)O)[C@@]3(C)C[C@H]3O[C@@]132.S.S.S.S.S.[K+]
InChIInChI=1S/C23H30O5.K.5H2S/c1-20-6-3-12(24)9-16(20)13-10-14(13)19-15-4-7-22(27,8-5-18(25)26)21(15,2)11-17-23(19,20)28-17;;;;;;/h9,13-15,17,19,27H,3-8,10-11H2,1-2H3,(H,25,26);;5*1H2/q;+1;;;;;/t13-,14+,15+,17-,19+,20+,21+,22-,23-;;;;;;/m1....../s1
InChIKeyHJADFYDIIJXXOS-DXUSVZCZSA-N
MW596.00 g/mol
LogP0.67
Rot. Bonds3

About 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

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 (PubChem CID 169424730) has the molecular formula C23H40KO5S5+ and a molecular weight of 596.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepotassium;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
PubChem CID169424730
Molecular FormulaC23H40KO5S5+
Molecular Weight596.00 g/mol
Exact Mass595.11
IUPAC Namepotassium;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
SMILESC[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3CC[C@@](O)(CCC(=O)O)[C@@]3(C)C[C@H]3O[C@@]132.S.S.S.S.S.[K+]
InChIInChI=1S/C23H30O5.K.5H2S/c1-20-6-3-12(24)9-16(20)13-10-14(13)19-15-4-7-22(27,8-5-18(25)26)21(15,2)11-17-23(19,20)28-17;;;;;;/h9,13-15,17,19,27H,3-8,10-11H2,1-2H3,(H,25,26);;5*1H2/q;+1;;;;;/t13-,14+,15+,17-,19+,20+,21+,22-,23-;;;;;;/m1....../s1
InChIKeyHJADFYDIIJXXOS-DXUSVZCZSA-N
XLogP0.67
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.00
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
3-[(2S,14S,15S)-14-hydroxy-2,15-dimethyl-5-oxo-9-propan-2-yloxycarbonyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid
CID 90755275
3-[(1R,2S,14R,15S,17R)-14-hydroxy-2,15-dimethyl-5-oxo-9-propan-2-yloxycarbonyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid
CID 18600762
[(1R,2S,8R,10S,11S,12S,15S,16S,18R)-2,15,16-trimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl] formate
CID 10291798
(1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione
CID 59067657
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
potassium 3-[(2S,9R,10R,11S,14R,15S,17R)-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 46781471
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-[(1R,3R,5S,6S,7S,10S,11S,12S,20S)-6-hydroxy-5,20-dimethyl-17-oxo-2-oxahexacyclo[10.8.0.01,3.05,11.07,10.015,20]icos-15-en-6-yl]propanoic acid
CID 18600756
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,2S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-14-propyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
CID 172697707
methyl 3-[(1R,2S,10R,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-7-en-15-yl]propanoate
CID 91193774

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3CC[C@@](O)(CCC(=O)O)[C@@]3(C)C[C@H]3O[C@@]132.S.S.S.S.S.[K+].
What is the InChIKey of 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?
The InChIKey is HJADFYDIIJXXOS-DXUSVZCZSA-N. The full InChI is InChI=1S/C23H30O5.K.5H2S/c1-20-6-3-12(24)9-16(20)13-10-14(13)19-15-4-7-22(27,8-5-18(25)26)21(15,2)11-17-23(19,20)28-17;;;;;;/h9,13-15,17,19,27H,3-8,10-11H2,1-2H3,(H,25,26);;5*1H2/q;+1;;;;;/t13-,14+,15+,17-,19+,20+,21+,22-,23-;;;;;;/m1....../s1.
What are the key properties of 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?
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 has a molecular weight of 596.00 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169424730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).