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

C23H36O4S — CID 58859365

IUPAC(1S,4S,5R,9S,10S,12R,13S,14R)-14-acetyloxy-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]1OC(C)=O
InChIInChI=1S/C23H36O4S/c1-14(24)27-19-16(13-28-4)15-6-10-23(19)11-7-17-21(2,18(23)12-15)8-5-9-22(17,3)20(25)26/h15-19H,5-13H2,1-4H3,(H,25,26)/t15-,16+,17+,18+,19-,21-,22-,23+/m1/s1
InChIKeyHXTLWXXCWCIFKS-BPEWGCAGSA-N
MW408.60 g/mol
LogP5.00
Rot. Bonds4

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

(1S,4S,5R,9S,10S,12R,13S,14R)-14-acetyloxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 58859365) has the molecular formula C23H36O4S and a molecular weight of 408.60 g/mol. Its IUPAC name is (1S,4S,5R,9S,10S,12R,13S,14R)-14-acetyloxy-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,13S,14R)-14-acetyloxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID58859365
Molecular FormulaC23H36O4S
Molecular Weight408.60 g/mol
Exact Mass408.23
IUPAC Name(1S,4S,5R,9S,10S,12R,13S,14R)-14-acetyloxy-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]1OC(C)=O
InChIInChI=1S/C23H36O4S/c1-14(24)27-19-16(13-28-4)15-6-10-23(19)11-7-17-21(2,18(23)12-15)8-5-9-22(17,3)20(25)26/h15-19H,5-13H2,1-4H3,(H,25,26)/t15-,16+,17+,18+,19-,21-,22-,23+/m1/s1
InChIKeyHXTLWXXCWCIFKS-BPEWGCAGSA-N
XLogP5.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4S,5R,9S,10S,12R,13S,14R)-14-acetyloxy-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,13S,14R)-14-acetyloxy-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,13S,14R)-14-acetyloxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid (CID 58859365) is (1S,4S,5R,9S,10S,12R,13S,14R)-14-acetyloxy-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,13S,14R)-14-acetyloxy-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,13S,14R)-14-acetyloxy-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]1OC(C)=O.
What is the InChIKey of (1S,4S,5R,9S,10S,12R,13S,14R)-14-acetyloxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is HXTLWXXCWCIFKS-BPEWGCAGSA-N. The full InChI is InChI=1S/C23H36O4S/c1-14(24)27-19-16(13-28-4)15-6-10-23(19)11-7-17-21(2,18(23)12-15)8-5-9-22(17,3)20(25)26/h15-19H,5-13H2,1-4H3,(H,25,26)/t15-,16+,17+,18+,19-,21-,22-,23+/m1/s1.
What are the key properties of (1S,4S,5R,9S,10S,12R,13S,14R)-14-acetyloxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,4S,5R,9S,10S,12R,13S,14R)-14-acetyloxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 408.60 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9S,10S,12R,13S,14R)-14-acetyloxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 58859365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).