(1S,4S,5R,9S,10S,13S,15R)-5,9,13-trimethyl-15-[(4-methylphenyl)sulfonyloxymethyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C28H38O6S — CID 164625608

IUPAC(1S,4S,5R,9S,10S,13S,15R)-5,9,13-trimethyl-15-[(4-methylphenyl)sulfonyloxymethyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C(=O)[C@@]3(C)CC[C@H]4[C@]5(C)CCC[C@@](C)(C(=O)O)[C@H]5CC[C@@]24C3)cc1
InChIInChI=1S/C28H38O6S/c1-18-6-8-19(9-7-18)35(32,33)34-16-20-23(29)25(2)14-10-22-26(3)12-5-13-27(4,24(30)31)21(26)11-15-28(20,22)17-25/h6-9,20-22H,5,10-17H2,1-4H3,(H,30,31)/t20-,21+,22+,25+,26-,27-,28-/m1/s1
InChIKeyAXVGURFHRZXERW-IRYASSQUSA-N
MW502.67 g/mol
LogP5.38
Rot. Bonds5

About (1S,4S,5R,9S,10S,13S,15R)-5,9,13-trimethyl-15-[(4-methylphenyl)sulfonyloxymethyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1S,4S,5R,9S,10S,13S,15R)-5,9,13-trimethyl-15-[(4-methylphenyl)sulfonyloxymethyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 164625608) has the molecular formula C28H38O6S and a molecular weight of 502.67 g/mol. Its IUPAC name is (1S,4S,5R,9S,10S,13S,15R)-5,9,13-trimethyl-15-[(4-methylphenyl)sulfonyloxymethyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9S,10S,13S,15R)-5,9,13-trimethyl-15-[(4-methylphenyl)sulfonyloxymethyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID164625608
Molecular FormulaC28H38O6S
Molecular Weight502.67 g/mol
Exact Mass502.24
IUPAC Name(1S,4S,5R,9S,10S,13S,15R)-5,9,13-trimethyl-15-[(4-methylphenyl)sulfonyloxymethyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C(=O)[C@@]3(C)CC[C@H]4[C@]5(C)CCC[C@@](C)(C(=O)O)[C@H]5CC[C@@]24C3)cc1
InChIInChI=1S/C28H38O6S/c1-18-6-8-19(9-7-18)35(32,33)34-16-20-23(29)25(2)14-10-22-26(3)12-5-13-27(4,24(30)31)21(26)11-15-28(20,22)17-25/h6-9,20-22H,5,10-17H2,1-4H3,(H,30,31)/t20-,21+,22+,25+,26-,27-,28-/m1/s1
InChIKeyAXVGURFHRZXERW-IRYASSQUSA-N
XLogP5.38
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (1S,4S,5R,9S,10S,13S,15R)-5,9,13-trimethyl-15-[(4-methylphenyl)sulfonyloxymethyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9S,10S,13S,15R)-5,9,13-trimethyl-15-[(4-methylphenyl)sulfonyloxymethyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,9S,10S,13S,15R)-5,9,13-trimethyl-15-[(4-methylphenyl)sulfonyloxymethyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 164625608) is (1S,4S,5R,9S,10S,13S,15R)-5,9,13-trimethyl-15-[(4-methylphenyl)sulfonyloxymethyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9S,10S,13S,15R)-5,9,13-trimethyl-15-[(4-methylphenyl)sulfonyloxymethyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9S,10S,13S,15R)-5,9,13-trimethyl-15-[(4-methylphenyl)sulfonyloxymethyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is Cc1ccc(S(=O)(=O)OC[C@@H]2C(=O)[C@@]3(C)CC[C@H]4[C@]5(C)CCC[C@@](C)(C(=O)O)[C@H]5CC[C@@]24C3)cc1.
What is the InChIKey of (1S,4S,5R,9S,10S,13S,15R)-5,9,13-trimethyl-15-[(4-methylphenyl)sulfonyloxymethyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is AXVGURFHRZXERW-IRYASSQUSA-N. The full InChI is InChI=1S/C28H38O6S/c1-18-6-8-19(9-7-18)35(32,33)34-16-20-23(29)25(2)14-10-22-26(3)12-5-13-27(4,24(30)31)21(26)11-15-28(20,22)17-25/h6-9,20-22H,5,10-17H2,1-4H3,(H,30,31)/t20-,21+,22+,25+,26-,27-,28-/m1/s1.
What are the key properties of (1S,4S,5R,9S,10S,13S,15R)-5,9,13-trimethyl-15-[(4-methylphenyl)sulfonyloxymethyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,4S,5R,9S,10S,13S,15R)-5,9,13-trimethyl-15-[(4-methylphenyl)sulfonyloxymethyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 502.67 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9S,10S,13S,15R)-5,9,13-trimethyl-15-[(4-methylphenyl)sulfonyloxymethyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 164625608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).