potassium;3-[(2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid;sulfane

C25H40KO7S3+ — CID 169424605

IUPACpotassium;3-[(2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid;sulfane
SMILESCOC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)C23OC2C[C@@]2(C)[C@@H](CC[C@@]2(O)CCC(=O)O)[C@]13C.S.S.S.[K+]
InChIInChI=1S/C25H34O7.K.3H2S/c1-21-8-5-15(26)11-14(21)12-16(20(29)31-4)23(3)17-6-9-24(30,10-7-19(27)28)22(17,2)13-18-25(21,23)32-18;;;;/h11,16-18,30H,5-10,12-13H2,1-4H3,(H,27,28);;3*1H2/q;+1;;;/t16-,17+,18?,21-,22-,23-,24+,25?;;;;/m0..../s1
InChIKeyJZZSIXGQONRWOP-KMESGPSHSA-N
MW587.89 g/mol
LogP0.38
Rot. Bonds4

About potassium;3-[(2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid;sulfane

potassium;3-[(2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid;sulfane (PubChem CID 169424605) has the molecular formula C25H40KO7S3+ and a molecular weight of 587.89 g/mol. Its IUPAC name is potassium;3-[(2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid;sulfane.

Molecular Properties

Compound Namepotassium;3-[(2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid;sulfane
PubChem CID169424605
Molecular FormulaC25H40KO7S3+
Molecular Weight587.89 g/mol
Exact Mass587.16
IUPAC Namepotassium;3-[(2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid;sulfane
SMILESCOC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)C23OC2C[C@@]2(C)[C@@H](CC[C@@]2(O)CCC(=O)O)[C@]13C.S.S.S.[K+]
InChIInChI=1S/C25H34O7.K.3H2S/c1-21-8-5-15(26)11-14(21)12-16(20(29)31-4)23(3)17-6-9-24(30,10-7-19(27)28)22(17,2)13-18-25(21,23)32-18;;;;/h11,16-18,30H,5-10,12-13H2,1-4H3,(H,27,28);;3*1H2/q;+1;;;/t16-,17+,18?,21-,22-,23-,24+,25?;;;;/m0..../s1
InChIKeyJZZSIXGQONRWOP-KMESGPSHSA-N
XLogP0.38
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.89
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze potassium;3-[(2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid;sulfane with MolForge

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Related Compounds

3-[(1R,2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-14-yl]propanoic acid
CID 91094871
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
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
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-[(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-[(7R,8R,10S,13S,14S,17S)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 69266336
(8R,9R,10S,13S,14S,17S)-17-(2-carboxyethyl)-9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylic acid
CID 69266690
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of potassium;3-[(2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid;sulfane?
The IUPAC name of potassium;3-[(2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid;sulfane (CID 169424605) is potassium;3-[(2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid;sulfane.
What is the SMILES notation for potassium;3-[(2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid;sulfane?
The canonical SMILES for potassium;3-[(2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid;sulfane is COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)C23OC2C[C@@]2(C)[C@@H](CC[C@@]2(O)CCC(=O)O)[C@]13C.S.S.S.[K+].
What is the InChIKey of potassium;3-[(2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid;sulfane?
The InChIKey is JZZSIXGQONRWOP-KMESGPSHSA-N. The full InChI is InChI=1S/C25H34O7.K.3H2S/c1-21-8-5-15(26)11-14(21)12-16(20(29)31-4)23(3)17-6-9-24(30,10-7-19(27)28)22(17,2)13-18-25(21,23)32-18;;;;/h11,16-18,30H,5-10,12-13H2,1-4H3,(H,27,28);;3*1H2/q;+1;;;/t16-,17+,18?,21-,22-,23-,24+,25?;;;;/m0..../s1.
What are the key properties of potassium;3-[(2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid;sulfane?
potassium;3-[(2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid;sulfane has a molecular weight of 587.89 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;3-[(2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid;sulfane is sourced from PubChem (CID 169424605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).