16-fluoro-7,11-dihydroxy-8,8,10,12-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C27H36FNO6S — CID 85327072

IUPAC16-fluoro-7,11-dihydroxy-8,8,10,12-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCc1nc2cc(C3CC4OC4(F)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O3)ccc2s1
InChIInChI=1S/C27H36FNO6S/c1-14-7-6-10-27(28)22(35-27)12-19(17-8-9-20-18(11-17)29-16(3)36-20)34-23(31)13-21(30)26(4,5)25(33)15(2)24(14)32/h8-9,11,14-15,19,21-22,24,30,32H,6-7,10,12-13H2,1-5H3
InChIKeyAEBRZVKUWGUCOD-UHFFFAOYSA-N
MW521.65 g/mol
LogP4.81
Rot. Bonds1

About 16-fluoro-7,11-dihydroxy-8,8,10,12-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

16-fluoro-7,11-dihydroxy-8,8,10,12-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 85327072) has the molecular formula C27H36FNO6S and a molecular weight of 521.65 g/mol. Its IUPAC name is 16-fluoro-7,11-dihydroxy-8,8,10,12-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name16-fluoro-7,11-dihydroxy-8,8,10,12-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID85327072
Molecular FormulaC27H36FNO6S
Molecular Weight521.65 g/mol
Exact Mass521.22
IUPAC Name16-fluoro-7,11-dihydroxy-8,8,10,12-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCc1nc2cc(C3CC4OC4(F)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O3)ccc2s1
InChIInChI=1S/C27H36FNO6S/c1-14-7-6-10-27(28)22(35-27)12-19(17-8-9-20-18(11-17)29-16(3)36-20)34-23(31)13-21(30)26(4,5)25(33)15(2)24(14)32/h8-9,11,14-15,19,21-22,24,30,32H,6-7,10,12-13H2,1-5H3
InChIKeyAEBRZVKUWGUCOD-UHFFFAOYSA-N
XLogP4.81
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 16-fluoro-7,11-dihydroxy-8,8,10,12-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-fluoro-7,11-dihydroxy-8,8,10,12-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of 16-fluoro-7,11-dihydroxy-8,8,10,12-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 85327072) is 16-fluoro-7,11-dihydroxy-8,8,10,12-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for 16-fluoro-7,11-dihydroxy-8,8,10,12-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for 16-fluoro-7,11-dihydroxy-8,8,10,12-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is Cc1nc2cc(C3CC4OC4(F)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O3)ccc2s1.
What is the InChIKey of 16-fluoro-7,11-dihydroxy-8,8,10,12-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is AEBRZVKUWGUCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FNO6S/c1-14-7-6-10-27(28)22(35-27)12-19(17-8-9-20-18(11-17)29-16(3)36-20)34-23(31)13-21(30)26(4,5)25(33)15(2)24(14)32/h8-9,11,14-15,19,21-22,24,30,32H,6-7,10,12-13H2,1-5H3.
What are the key properties of 16-fluoro-7,11-dihydroxy-8,8,10,12-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
16-fluoro-7,11-dihydroxy-8,8,10,12-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 521.65 g/mol, XLogP of 4.81, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-7,11-dihydroxy-8,8,10,12-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 85327072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).