2-[(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)sulfonyloxyacetic acid

C30H39FO8S — CID 137378480

IUPAC2-[(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)sulfonyloxyacetic acid
SMILESC=C[C@]1(C)C[C@@H](C(OS(=O)(=O)c2ccc(C)cc2)C(=O)O)[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)14-21(24(27(34)35)39-40(36,37)20-10-8-17(2)9-11-20)29(6)18(3)12-13-30(19(4)26(28)38-16-32)15-22(31)23(33)25(29)30/h7-11,16,18-19,21-22,24-26H,1,12-15H2,2-6H3,(H,34,35)/t18-,19+,21+,22+,24?,25+,26+,28-,29-,30+/m1/s1
InChIKeyLTGNIEGECQPBDH-LFQQUUOSSA-N
MW578.70 g/mol
LogP4.89
Rot. Bonds8

About 2-[(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)sulfonyloxyacetic acid

2-[(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)sulfonyloxyacetic acid (PubChem CID 137378480) has the molecular formula C30H39FO8S and a molecular weight of 578.70 g/mol. Its IUPAC name is 2-[(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)sulfonyloxyacetic acid.

Molecular Properties

Compound Name2-[(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)sulfonyloxyacetic acid
PubChem CID137378480
Molecular FormulaC30H39FO8S
Molecular Weight578.70 g/mol
Exact Mass578.23
IUPAC Name2-[(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)sulfonyloxyacetic acid
SMILESC=C[C@]1(C)C[C@@H](C(OS(=O)(=O)c2ccc(C)cc2)C(=O)O)[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)14-21(24(27(34)35)39-40(36,37)20-10-8-17(2)9-11-20)29(6)18(3)12-13-30(19(4)26(28)38-16-32)15-22(31)23(33)25(29)30/h7-11,16,18-19,21-22,24-26H,1,12-15H2,2-6H3,(H,34,35)/t18-,19+,21+,22+,24?,25+,26+,28-,29-,30+/m1/s1
InChIKeyLTGNIEGECQPBDH-LFQQUUOSSA-N
XLogP4.89
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[(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)sulfonyloxyacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(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)sulfonyloxyacetic acid?
The IUPAC name of 2-[(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)sulfonyloxyacetic acid (CID 137378480) is 2-[(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)sulfonyloxyacetic acid.
What is the SMILES notation for 2-[(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)sulfonyloxyacetic acid?
The canonical SMILES for 2-[(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)sulfonyloxyacetic acid is C=C[C@]1(C)C[C@@H](C(OS(=O)(=O)c2ccc(C)cc2)C(=O)O)[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 2-[(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)sulfonyloxyacetic acid?
The InChIKey is LTGNIEGECQPBDH-LFQQUUOSSA-N. The full InChI is InChI=1S/C30H39FO8S/c1-7-28(5)14-21(24(27(34)35)39-40(36,37)20-10-8-17(2)9-11-20)29(6)18(3)12-13-30(19(4)26(28)38-16-32)15-22(31)23(33)25(29)30/h7-11,16,18-19,21-22,24-26H,1,12-15H2,2-6H3,(H,34,35)/t18-,19+,21+,22+,24?,25+,26+,28-,29-,30+/m1/s1.
What are the key properties of 2-[(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)sulfonyloxyacetic acid?
2-[(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)sulfonyloxyacetic acid has a molecular weight of 578.70 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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)sulfonyloxyacetic acid is sourced from PubChem (CID 137378480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).