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

C22H36O2S — CID 71190213

IUPAC1-[(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
SMILESCSC[C@H]1[C@H]2CC[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(C)=O)[C@@H]3C2)[C@@H]1O
InChIInChI=1S/C22H36O2S/c1-14(23)20(2)8-5-9-21(3)17(20)7-11-22-10-6-15(12-18(21)22)16(13-25-4)19(22)24/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19+,20-,21+,22-/m0/s1
InChIKeyFLEABZCSMPZFFE-ROXBXATMSA-N
MW364.60 g/mol
LogP4.94
Rot. Bonds3

About 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

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 (PubChem CID 71190213) has the molecular formula C22H36O2S and a molecular weight of 364.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID71190213
Molecular FormulaC22H36O2S
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name1-[(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
SMILESCSC[C@H]1[C@H]2CC[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(C)=O)[C@@H]3C2)[C@@H]1O
InChIInChI=1S/C22H36O2S/c1-14(23)20(2)8-5-9-21(3)17(20)7-11-22-10-6-15(12-18(21)22)16(13-25-4)19(22)24/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19+,20-,21+,22-/m0/s1
InChIKeyFLEABZCSMPZFFE-ROXBXATMSA-N
XLogP4.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.60
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

(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
(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
(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
(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
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
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
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,14R)-14-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354602
(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 (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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSC[C@H]1[C@H]2CC[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(C)=O)[C@@H]3C2)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is FLEABZCSMPZFFE-ROXBXATMSA-N. The full InChI is InChI=1S/C22H36O2S/c1-14(23)20(2)8-5-9-21(3)17(20)7-11-22-10-6-15(12-18(21)22)16(13-25-4)19(22)24/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19+,20-,21+,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 364.60 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71190213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).