(1S,3S,7S,10R,11S,16R)-7,11-dihydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione

C26H39NO5S — CID 155565225

IUPAC(1S,3S,7S,10R,11S,16R)-7,11-dihydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C(=C\c1csc(C)n1)[C@@H]1CC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)CCCC[C@H]2O[C@H]2C1
InChIInChI=1S/C26H39NO5S/c1-15(10-19-14-33-17(3)27-19)18-11-20(28)13-24(30)26(4,5)25(31)16(2)21(29)8-6-7-9-22-23(12-18)32-22/h10,14,16,18,21-24,29-30H,6-9,11-13H2,1-5H3/b15-10+/t16-,18-,21+,22-,23+,24+/m1/s1
InChIKeyFSIXTDQFYWKUPE-FIJBMSRBSA-N
MW477.67 g/mol
LogP4.51
Rot. Bonds2

About (1S,3S,7S,10R,11S,16R)-7,11-dihydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7S,10R,11S,16R)-7,11-dihydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 155565225) has the molecular formula C26H39NO5S and a molecular weight of 477.67 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,16R)-7,11-dihydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3S,7S,10R,11S,16R)-7,11-dihydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID155565225
Molecular FormulaC26H39NO5S
Molecular Weight477.67 g/mol
Exact Mass477.25
IUPAC Name(1S,3S,7S,10R,11S,16R)-7,11-dihydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C(=C\c1csc(C)n1)[C@@H]1CC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)CCCC[C@H]2O[C@H]2C1
InChIInChI=1S/C26H39NO5S/c1-15(10-19-14-33-17(3)27-19)18-11-20(28)13-24(30)26(4,5)25(31)16(2)21(29)8-6-7-9-22-23(12-18)32-22/h10,14,16,18,21-24,29-30H,6-9,11-13H2,1-5H3/b15-10+/t16-,18-,21+,22-,23+,24+/m1/s1
InChIKeyFSIXTDQFYWKUPE-FIJBMSRBSA-N
XLogP4.51
TPSA100.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.67
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3S,7S,10R,11S,16R)-7,11-dihydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,11S,16R)-7,11-dihydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3S,7S,10R,11S,16R)-7,11-dihydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione (CID 155565225) is (1S,3S,7S,10R,11S,16R)-7,11-dihydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3S,7S,10R,11S,16R)-7,11-dihydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3S,7S,10R,11S,16R)-7,11-dihydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione is C/C(=C\c1csc(C)n1)[C@@H]1CC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)CCCC[C@H]2O[C@H]2C1.
What is the InChIKey of (1S,3S,7S,10R,11S,16R)-7,11-dihydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is FSIXTDQFYWKUPE-FIJBMSRBSA-N. The full InChI is InChI=1S/C26H39NO5S/c1-15(10-19-14-33-17(3)27-19)18-11-20(28)13-24(30)26(4,5)25(31)16(2)21(29)8-6-7-9-22-23(12-18)32-22/h10,14,16,18,21-24,29-30H,6-9,11-13H2,1-5H3/b15-10+/t16-,18-,21+,22-,23+,24+/m1/s1.
What are the key properties of (1S,3S,7S,10R,11S,16R)-7,11-dihydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3S,7S,10R,11S,16R)-7,11-dihydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 477.67 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,10R,11S,16R)-7,11-dihydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 155565225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).