[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-formylphenyl)sulfanylacetate

C30H38O5S — CID 89007663

IUPAC[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-formylphenyl)sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2C=O)C2(C)C(C)CC34CC(CCC3=O)(C42)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H38O5S/c1-6-27(4)14-23(35-24(33)16-36-21-10-8-7-9-20(21)15-31)28(5)18(2)13-30-17-29(26(28)30,12-11-22(30)32)19(3)25(27)34/h6-10,15,18-19,23,25-26,34H,1,11-14,16-17H2,2-5H3/t18?,19-,23+,25-,26?,27+,28?,29?,30?/m0/s1
InChIKeyBUAGJZTVBIRELG-HPJHZSRNSA-N
MW510.70 g/mol
LogP5.50
Rot. Bonds6

About [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-formylphenyl)sulfanylacetate

[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-formylphenyl)sulfanylacetate (PubChem CID 89007663) has the molecular formula C30H38O5S and a molecular weight of 510.70 g/mol. Its IUPAC name is [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-formylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-formylphenyl)sulfanylacetate
PubChem CID89007663
Molecular FormulaC30H38O5S
Molecular Weight510.70 g/mol
Exact Mass510.24
IUPAC Name[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-formylphenyl)sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2C=O)C2(C)C(C)CC34CC(CCC3=O)(C42)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H38O5S/c1-6-27(4)14-23(35-24(33)16-36-21-10-8-7-9-20(21)15-31)28(5)18(2)13-30-17-29(26(28)30,12-11-22(30)32)19(3)25(27)34/h6-10,15,18-19,23,25-26,34H,1,11-14,16-17H2,2-5H3/t18?,19-,23+,25-,26?,27+,28?,29?,30?/m0/s1
InChIKeyBUAGJZTVBIRELG-HPJHZSRNSA-N
XLogP5.50
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.70
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-formylphenyl)sulfanylacetate 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 [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-formylphenyl)sulfanylacetate?
The IUPAC name of [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-formylphenyl)sulfanylacetate (CID 89007663) is [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-formylphenyl)sulfanylacetate.
What is the SMILES notation for [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-formylphenyl)sulfanylacetate?
The canonical SMILES for [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-formylphenyl)sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2C=O)C2(C)C(C)CC34CC(CCC3=O)(C42)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-formylphenyl)sulfanylacetate?
The InChIKey is BUAGJZTVBIRELG-HPJHZSRNSA-N. The full InChI is InChI=1S/C30H38O5S/c1-6-27(4)14-23(35-24(33)16-36-21-10-8-7-9-20(21)15-31)28(5)18(2)13-30-17-29(26(28)30,12-11-22(30)32)19(3)25(27)34/h6-10,15,18-19,23,25-26,34H,1,11-14,16-17H2,2-5H3/t18?,19-,23+,25-,26?,27+,28?,29?,30?/m0/s1.
What are the key properties of [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-formylphenyl)sulfanylacetate?
[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-formylphenyl)sulfanylacetate has a molecular weight of 510.70 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-formylphenyl)sulfanylacetate is sourced from PubChem (CID 89007663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).