(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

C23H38O4S — CID 71190216

IUPAC(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
SMILESCCCS(=O)C[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]1O
InChIInChI=1S/C23H38O4S/c1-4-12-28(27)14-16-15-6-10-23(19(16)24)11-7-17-21(2,18(23)13-15)8-5-9-22(17,3)20(25)26/h15-19,24H,4-14H2,1-3H3,(H,25,26)/t15-,16-,17-,18-,19+,21+,22+,23-,28?/m0/s1
InChIKeyLKQZITKKAIIOBE-FRAWPLOMSA-N
MW410.62 g/mol
LogP4.23
Rot. Bonds5

About (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

(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 (PubChem CID 71190216) has the molecular formula C23H38O4S and a molecular weight of 410.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71190216
Molecular FormulaC23H38O4S
Molecular Weight410.62 g/mol
Exact Mass410.25
IUPAC Name(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
SMILESCCCS(=O)C[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]1O
InChIInChI=1S/C23H38O4S/c1-4-12-28(27)14-16-15-6-10-23(19(16)24)11-7-17-21(2,18(23)13-15)8-5-9-22(17,3)20(25)26/h15-19,24H,4-14H2,1-3H3,(H,25,26)/t15-,16-,17-,18-,19+,21+,22+,23-,28?/m0/s1
InChIKeyLKQZITKKAIIOBE-FRAWPLOMSA-N
XLogP4.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.62
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
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,13S,14S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
CID 58859324
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
(1R,5R,9S,13S,15R)-13,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 11727369
(5S,6R,10S,11S,13R)-6,10-dimethyl-14-(methylsulfinylmethyl)tetracyclo[11.1.1.02,11.05,10]pentadec-1-ene-6-carboxylic acid
CID 71196223
(1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 142182842
(1S,4S,5R,9S,10R,12S,13R)-12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 56958082
(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
(1R,5R,9S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 91895338

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCS(=O)C[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]1O.
What is the InChIKey of (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?
The InChIKey is LKQZITKKAIIOBE-FRAWPLOMSA-N. The full InChI is InChI=1S/C23H38O4S/c1-4-12-28(27)14-16-15-6-10-23(19(16)24)11-7-17-21(2,18(23)13-15)8-5-9-22(17,3)20(25)26/h15-19,24H,4-14H2,1-3H3,(H,25,26)/t15-,16-,17-,18-,19+,21+,22+,23-,28?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.62 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 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-5,9-dimethyl-13-(propylsulfinylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 71190216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).