[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-formyloxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate

C30H39FO8S — CID 137378484

IUPAC[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-formyloxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)[C@]2(C)[C@H](C)CC[C@]3(C[C@H](F)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC=O
InChIInChI=1S/C30H39FO8S/c1-7-28(5)15-23(39-24(33)16-38-40(35,36)21-10-8-18(2)9-11-21)29(6)19(3)12-13-30(20(4)27(28)37-17-32)14-22(31)25(34)26(29)30/h7-11,17,19-20,22-23,26-27H,1,12-16H2,2-6H3/t19-,20+,22+,23-,26+,27+,28-,29+,30+/m1/s1
InChIKeyGMAKXXDLMWUFHC-PJQHVEIDSA-N
MW578.70 g/mol
LogP4.74
Rot. Bonds8

About [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-formyloxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate

[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-formyloxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate (PubChem CID 137378484) has the molecular formula C30H39FO8S and a molecular weight of 578.70 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-formyloxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-formyloxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
PubChem CID137378484
Molecular FormulaC30H39FO8S
Molecular Weight578.70 g/mol
Exact Mass578.23
IUPAC Name[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-formyloxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)[C@]2(C)[C@H](C)CC[C@]3(C[C@H](F)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC=O
InChIInChI=1S/C30H39FO8S/c1-7-28(5)15-23(39-24(33)16-38-40(35,36)21-10-8-18(2)9-11-21)29(6)19(3)12-13-30(20(4)27(28)37-17-32)14-22(31)25(34)26(29)30/h7-11,17,19-20,22-23,26-27H,1,12-16H2,2-6H3/t19-,20+,22+,23-,26+,27+,28-,29+,30+/m1/s1
InChIKeyGMAKXXDLMWUFHC-PJQHVEIDSA-N
XLogP4.74
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-formyloxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate 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,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-formyloxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-formyloxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate (CID 137378484) is [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-formyloxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-formyloxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-formyloxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate is C=C[C@]1(C)C[C@@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)[C@]2(C)[C@H](C)CC[C@]3(C[C@H](F)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC=O.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-formyloxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The InChIKey is GMAKXXDLMWUFHC-PJQHVEIDSA-N. The full InChI is InChI=1S/C30H39FO8S/c1-7-28(5)15-23(39-24(33)16-38-40(35,36)21-10-8-18(2)9-11-21)29(6)19(3)12-13-30(20(4)27(28)37-17-32)14-22(31)25(34)26(29)30/h7-11,17,19-20,22-23,26-27H,1,12-16H2,2-6H3/t19-,20+,22+,23-,26+,27+,28-,29+,30+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-formyloxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-formyloxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate has a molecular weight of 578.70 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-formyloxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate is sourced from PubChem (CID 137378484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).