(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

C23H39NO2S — CID 71190192

IUPAC(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
SMILESCSC[C@H]1[C@H]2CC[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)N(C)C)[C@@H]3C2)[C@@H]1O
InChIInChI=1S/C23H39NO2S/c1-21-9-6-10-22(2,20(26)24(3)4)17(21)8-12-23-11-7-15(13-18(21)23)16(14-27-5)19(23)25/h15-19,25H,6-14H2,1-5H3/t15-,16-,17-,18-,19+,21+,22+,23-/m0/s1
InChIKeyCUMQHJSYVXNYBP-JEYDOBMXSA-N
MW393.64 g/mol
LogP4.44
Rot. Bonds3

About (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

(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 (PubChem CID 71190192) has the molecular formula C23H39NO2S and a molecular weight of 393.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71190192
Molecular FormulaC23H39NO2S
Molecular Weight393.64 g/mol
Exact Mass393.27
IUPAC Name(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
SMILESCSC[C@H]1[C@H]2CC[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)N(C)C)[C@@H]3C2)[C@@H]1O
InChIInChI=1S/C23H39NO2S/c1-21-9-6-10-22(2,20(26)24(3)4)17(21)8-12-23-11-7-15(13-18(21)23)16(14-27-5)19(23)25/h15-19,25H,6-14H2,1-5H3/t15-,16-,17-,18-,19+,21+,22+,23-/m0/s1
InChIKeyCUMQHJSYVXNYBP-JEYDOBMXSA-N
XLogP4.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.64
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

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,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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSC[C@H]1[C@H]2CC[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)N(C)C)[C@@H]3C2)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is CUMQHJSYVXNYBP-JEYDOBMXSA-N. The full InChI is InChI=1S/C23H39NO2S/c1-21-9-6-10-22(2,20(26)24(3)4)17(21)8-12-23-11-7-15(13-18(21)23)16(14-27-5)19(23)25/h15-19,25H,6-14H2,1-5H3/t15-,16-,17-,18-,19+,21+,22+,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 393.64 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71190192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).