potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxane-2-carboxylate

C26H37KO9 — CID 169442668

IUPACpotassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxane-2-carboxylate
SMILESC[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)(CC1=O)C2.[K+]
InChIInChI=1S/C26H38O9.K/c1-23-9-5-14-24(2)7-4-8-25(3,13(24)6-10-26(14,12-23)11-15(23)27)22(33)35-21-18(30)16(28)17(29)19(34-21)20(31)32;/h13-14,16-19,21,28-30H,4-12H2,1-3H3,(H,31,32);/q;+1/p-1/t13-,14-,16-,17-,18+,19-,21-,23-,24+,25+,26-;/m0./s1
InChIKeyJICDZPIFNHQRHA-XXQXZGJFSA-M
MW532.67 g/mol
LogP-2.54
Rot. Bonds3

About potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxane-2-carboxylate

potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxane-2-carboxylate (PubChem CID 169442668) has the molecular formula C26H37KO9 and a molecular weight of 532.67 g/mol. Its IUPAC name is potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namepotassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxane-2-carboxylate
PubChem CID169442668
Molecular FormulaC26H37KO9
Molecular Weight532.67 g/mol
Exact Mass532.21
IUPAC Namepotassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxane-2-carboxylate
SMILESC[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)(CC1=O)C2.[K+]
InChIInChI=1S/C26H38O9.K/c1-23-9-5-14-24(2)7-4-8-25(3,13(24)6-10-26(14,12-23)11-15(23)27)22(33)35-21-18(30)16(28)17(29)19(34-21)20(31)32;/h13-14,16-19,21,28-30H,4-12H2,1-3H3,(H,31,32);/q;+1/p-1/t13-,14-,16-,17-,18+,19-,21-,23-,24+,25+,26-;/m0./s1
InChIKeyJICDZPIFNHQRHA-XXQXZGJFSA-M
XLogP-2.54
TPSA153.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 5-2.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 51136551
potassium (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 72720706
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-oxo-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 102528297
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4R,5S,9R,10S,13S)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 91884816
[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-[(3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 118584452
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-14-(dideuterio(113C)methylidene)-5,9-dimethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 169446218
potassium [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4S,5R,9S,10R)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 66558995
(2S,4R)-4-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypyrrolidine-2-carboxylic acid
CID 46854324
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4R,5S,9R,10S)-13-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 171666751
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,5R,9S,13S)-13-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 44629940
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 58122589
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4R,9R,10S,13S)-13-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 67251763

Frequently Asked Questions

What is the IUPAC name of potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxane-2-carboxylate?
The IUPAC name of potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxane-2-carboxylate (CID 169442668) is potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxane-2-carboxylate.
What is the SMILES notation for potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxane-2-carboxylate?
The canonical SMILES for potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxane-2-carboxylate is C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)(CC1=O)C2.[K+].
What is the InChIKey of potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxane-2-carboxylate?
The InChIKey is JICDZPIFNHQRHA-XXQXZGJFSA-M. The full InChI is InChI=1S/C26H38O9.K/c1-23-9-5-14-24(2)7-4-8-25(3,13(24)6-10-26(14,12-23)11-15(23)27)22(33)35-21-18(30)16(28)17(29)19(34-21)20(31)32;/h13-14,16-19,21,28-30H,4-12H2,1-3H3,(H,31,32);/q;+1/p-1/t13-,14-,16-,17-,18+,19-,21-,23-,24+,25+,26-;/m0./s1.
What are the key properties of potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxane-2-carboxylate?
potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxane-2-carboxylate has a molecular weight of 532.67 g/mol, XLogP of -2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxane-2-carboxylate is sourced from PubChem (CID 169442668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).