(1S,4S,5R,9S,10S,12R,13S,14S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid

C22H36O5S2 — CID 58859324

IUPAC(1S,4S,5R,9S,10S,12R,13S,14S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
SMILESCSC[C@H]1[C@@H]2CC[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]3C2)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C22H36O5S2/c1-20-8-5-9-21(2,19(23)24)16(20)7-11-22-10-6-14(12-17(20)22)15(13-28-3)18(22)27-29(4,25)26/h14-18H,5-13H2,1-4H3,(H,23,24)/t14-,15+,16+,17+,18+,20-,21-,22+/m1/s1
InChIKeyVWFDBJZRIRGRLT-ODCIOILUSA-N
MW444.66 g/mol
LogP4.42
Rot. Bonds5

About (1S,4S,5R,9S,10S,12R,13S,14S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid

(1S,4S,5R,9S,10S,12R,13S,14S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 58859324) has the molecular formula C22H36O5S2 and a molecular weight of 444.66 g/mol. Its IUPAC name is (1S,4S,5R,9S,10S,12R,13S,14S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9S,10S,12R,13S,14S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID58859324
Molecular FormulaC22H36O5S2
Molecular Weight444.66 g/mol
Exact Mass444.20
IUPAC Name(1S,4S,5R,9S,10S,12R,13S,14S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
SMILESCSC[C@H]1[C@@H]2CC[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]3C2)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C22H36O5S2/c1-20-8-5-9-21(2,19(23)24)16(20)7-11-22-10-6-14(12-17(20)22)15(13-28-3)18(22)27-29(4,25)26/h14-18H,5-13H2,1-4H3,(H,23,24)/t14-,15+,16+,17+,18+,20-,21-,22+/m1/s1
InChIKeyVWFDBJZRIRGRLT-ODCIOILUSA-N
XLogP4.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.66
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (1S,4S,5R,9S,10S,12R,13S,14S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Related Compounds

(1S,4S,5R,9S,10S,12S,13S,14R)-5,9-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
CID 71190252
1-[(1S,4S,5R,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]ethanone
CID 71190213
(1S,4S,5R,9S,10S,12S,13S,14R)-14-hydroxy-N,N,5,9-tetramethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxamide
CID 71190192
(1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
CID 58859325
methyl (1R,4S,5R,9S,10S,12R,13R,14S)-14-(methoxymethoxy)-5,9-dimethyl-13-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 58859371
methyl (1R,4S,5R,9S,10S,12S,13R,14S)-14-(methoxymethoxy)-5,9-dimethyl-13-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354638
(1S,4S,5R,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-(propylsulfinylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
CID 71190216
methyl (1S,4S,5R,9S,10S,12R,13S,14R)-14-methoxy-5,9-dimethyl-13-(methylsulfinylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 58859337
(1R,4S,5R,9S,10S,13R,14R,15S)-15-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162895179
methyl (1S,4S,5R,9S,10S,12S,13S,14R)-13-(cyanomethyl)-14-(methoxymethoxy)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354629
methyl (1S,4S,5R,9S,10S,12S,13R,14R)-14-hydroxy-5,9-dimethyl-13-[(4-methylphenyl)sulfonyloxymethyl]tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354603
(1S,4S,5R,9S,10S,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 163080611

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9S,10S,12R,13S,14S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,9S,10S,12R,13S,14S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid (CID 58859324) is (1S,4S,5R,9S,10S,12R,13S,14S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9S,10S,12R,13S,14S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9S,10S,12R,13S,14S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid is CSC[C@H]1[C@@H]2CC[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]3C2)[C@H]1OS(C)(=O)=O.
What is the InChIKey of (1S,4S,5R,9S,10S,12R,13S,14S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is VWFDBJZRIRGRLT-ODCIOILUSA-N. The full InChI is InChI=1S/C22H36O5S2/c1-20-8-5-9-21(2,19(23)24)16(20)7-11-22-10-6-14(12-17(20)22)15(13-28-3)18(22)27-29(4,25)26/h14-18H,5-13H2,1-4H3,(H,23,24)/t14-,15+,16+,17+,18+,20-,21-,22+/m1/s1.
What are the key properties of (1S,4S,5R,9S,10S,12R,13S,14S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,4S,5R,9S,10S,12R,13S,14S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 444.66 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9S,10S,12R,13S,14S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 58859324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).