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

C21H34O3S — CID 58859364

IUPAC(1S,4S,5R,9S,10S,12R,13R,14R)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[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]1O
InChIInChI=1S/C21H34O3S/c1-19-7-4-8-20(2,18(23)24)15(19)6-10-21-9-5-13(11-16(19)21)14(12-25-3)17(21)22/h13-17,22H,4-12H2,1-3H3,(H,23,24)/t13-,14-,15+,16+,17-,19-,20-,21+/m1/s1
InChIKeyJPRWRUXEJUBWJD-HTVIOVPFSA-N
MW366.57 g/mol
LogP4.43
Rot. Bonds3

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

(1S,4S,5R,9S,10S,12R,13R,14R)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 58859364) has the molecular formula C21H34O3S and a molecular weight of 366.57 g/mol. Its IUPAC name is (1S,4S,5R,9S,10S,12R,13R,14R)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9S,10S,12R,13R,14R)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID58859364
Molecular FormulaC21H34O3S
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name(1S,4S,5R,9S,10S,12R,13R,14R)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[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]1O
InChIInChI=1S/C21H34O3S/c1-19-7-4-8-20(2,18(23)24)15(19)6-10-21-9-5-13(11-16(19)21)14(12-25-3)17(21)22/h13-17,22H,4-12H2,1-3H3,(H,23,24)/t13-,14-,15+,16+,17-,19-,20-,21+/m1/s1
InChIKeyJPRWRUXEJUBWJD-HTVIOVPFSA-N
XLogP4.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9S,10S,12R,13R,14R)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,9S,10S,12R,13R,14R)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid (CID 58859364) is (1S,4S,5R,9S,10S,12R,13R,14R)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9S,10S,12R,13R,14R)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9S,10S,12R,13R,14R)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[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]1O.
What is the InChIKey of (1S,4S,5R,9S,10S,12R,13R,14R)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is JPRWRUXEJUBWJD-HTVIOVPFSA-N. The full InChI is InChI=1S/C21H34O3S/c1-19-7-4-8-20(2,18(23)24)15(19)6-10-21-9-5-13(11-16(19)21)14(12-25-3)17(21)22/h13-17,22H,4-12H2,1-3H3,(H,23,24)/t13-,14-,15+,16+,17-,19-,20-,21+/m1/s1.
What are the key properties of (1S,4S,5R,9S,10S,12R,13R,14R)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,4S,5R,9S,10S,12R,13R,14R)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 366.57 g/mol, XLogP of 4.43, 3 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,12R,13R,14R)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 58859364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).