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

C28H40O6S — CID 89354603

IUPACmethyl (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
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@@H]4CC[C@@]3(CC[C@@H]21)[C@H](O)[C@H]4COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H40O6S/c1-18-6-8-20(9-7-18)35(31,32)34-17-21-19-10-14-28(24(21)29)15-11-22-26(2,23(28)16-19)12-5-13-27(22,3)25(30)33-4/h6-9,19,21-24,29H,5,10-17H2,1-4H3/t19-,21-,22-,23-,24+,26+,27+,28-/m0/s1
InChIKeyCPABPMQOLRXYDP-RPAOXOHCSA-N
MW504.69 g/mol
LogP4.87
Rot. Bonds5

About 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

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 (PubChem CID 89354603) has the molecular formula C28H40O6S and a molecular weight of 504.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID89354603
Molecular FormulaC28H40O6S
Molecular Weight504.69 g/mol
Exact Mass504.25
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@@H]4CC[C@@]3(CC[C@@H]21)[C@H](O)[C@H]4COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H40O6S/c1-18-6-8-20(9-7-18)35(31,32)34-17-21-19-10-14-28(24(21)29)15-11-22-26(2,23(28)16-19)12-5-13-27(22,3)25(30)33-4/h6-9,19,21-24,29H,5,10-17H2,1-4H3/t19-,21-,22-,23-,24+,26+,27+,28-/m0/s1
InChIKeyCPABPMQOLRXYDP-RPAOXOHCSA-N
XLogP4.87
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.69
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@@H]4CC[C@@]3(CC[C@@H]21)[C@H](O)[C@H]4COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is CPABPMQOLRXYDP-RPAOXOHCSA-N. The full InChI is InChI=1S/C28H40O6S/c1-18-6-8-20(9-7-18)35(31,32)34-17-21-19-10-14-28(24(21)29)15-11-22-26(2,23(28)16-19)12-5-13-27(22,3)25(30)33-4/h6-9,19,21-24,29H,5,10-17H2,1-4H3/t19-,21-,22-,23-,24+,26+,27+,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 504.69 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89354603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).