(10,11-dihydroxy-13,13,19,19-tetramethyl-8,16-dioxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate

C36H44F3NO9S — CID 123967623

IUPAC(10,11-dihydroxy-13,13,19,19-tetramethyl-8,16-dioxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
SMILESCC1(C)CCC(=O)C23COC(O)(C(O)C12)C12C(=O)C4(OC(=O)C5CCC(NS(=O)(=O)c6cccc(C(F)(F)F)c6)CC5)C1C(CCC32)C4(C)C
InChIInChI=1S/C36H44F3NO9S/c1-30(2)15-14-24(41)32-17-48-35(45,27(42)26(30)32)33-23(32)13-12-22-25(33)34(29(33)44,31(22,3)4)49-28(43)18-8-10-20(11-9-18)40-50(46,47)21-7-5-6-19(16-21)36(37,38)39/h5-7,16,18,20,22-23,25-27,40,42,45H,8-15,17H2,1-4H3
InChIKeyPWJKTKCTHABHLK-UHFFFAOYSA-N
MW723.81 g/mol
LogP4.16
Rot. Bonds5

About (10,11-dihydroxy-13,13,19,19-tetramethyl-8,16-dioxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate

(10,11-dihydroxy-13,13,19,19-tetramethyl-8,16-dioxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate (PubChem CID 123967623) has the molecular formula C36H44F3NO9S and a molecular weight of 723.81 g/mol. Its IUPAC name is (10,11-dihydroxy-13,13,19,19-tetramethyl-8,16-dioxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(10,11-dihydroxy-13,13,19,19-tetramethyl-8,16-dioxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
PubChem CID123967623
Molecular FormulaC36H44F3NO9S
Molecular Weight723.81 g/mol
Exact Mass723.27
IUPAC Name(10,11-dihydroxy-13,13,19,19-tetramethyl-8,16-dioxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
SMILESCC1(C)CCC(=O)C23COC(O)(C(O)C12)C12C(=O)C4(OC(=O)C5CCC(NS(=O)(=O)c6cccc(C(F)(F)F)c6)CC5)C1C(CCC32)C4(C)C
InChIInChI=1S/C36H44F3NO9S/c1-30(2)15-14-24(41)32-17-48-35(45,27(42)26(30)32)33-23(32)13-12-22-25(33)34(29(33)44,31(22,3)4)49-28(43)18-8-10-20(11-9-18)40-50(46,47)21-7-5-6-19(16-21)36(37,38)39/h5-7,16,18,20,22-23,25-27,40,42,45H,8-15,17H2,1-4H3
InChIKeyPWJKTKCTHABHLK-UHFFFAOYSA-N
XLogP4.16
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.81
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (10,11-dihydroxy-13,13,19,19-tetramethyl-8,16-dioxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
CID 58291888
N-[1-(furan-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 46656593
N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 38114118
3-tert-butyl-N-cyclopropylbenzenesulfonamide
CID 59019434
(3S,5R)-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-3-carboxylic acid
CID 69065013
ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
CID 123587350
3-N-cyclopropyl-1-N-[4-(trifluoromethyl)cyclohexyl]benzene-1,3-disulfonamide
CID 78842483
N-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 156778109
N-(2-hydroxycyclohexyl)-3-(trifluoromethyl)benzenesulfonamide
CID 62361292
N-(7-oxaspiro[3.5]nonan-3-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 122276601
methyl (2R)-3-methyl-2-[[(1R,3R,4R,5S)-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoate
CID 162974930
N-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)benzenesulfonamide
CID 82724634

Frequently Asked Questions

What is the IUPAC name of (10,11-dihydroxy-13,13,19,19-tetramethyl-8,16-dioxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate?
The IUPAC name of (10,11-dihydroxy-13,13,19,19-tetramethyl-8,16-dioxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate (CID 123967623) is (10,11-dihydroxy-13,13,19,19-tetramethyl-8,16-dioxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for (10,11-dihydroxy-13,13,19,19-tetramethyl-8,16-dioxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for (10,11-dihydroxy-13,13,19,19-tetramethyl-8,16-dioxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate is CC1(C)CCC(=O)C23COC(O)(C(O)C12)C12C(=O)C4(OC(=O)C5CCC(NS(=O)(=O)c6cccc(C(F)(F)F)c6)CC5)C1C(CCC32)C4(C)C.
What is the InChIKey of (10,11-dihydroxy-13,13,19,19-tetramethyl-8,16-dioxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate?
The InChIKey is PWJKTKCTHABHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F3NO9S/c1-30(2)15-14-24(41)32-17-48-35(45,27(42)26(30)32)33-23(32)13-12-22-25(33)34(29(33)44,31(22,3)4)49-28(43)18-8-10-20(11-9-18)40-50(46,47)21-7-5-6-19(16-21)36(37,38)39/h5-7,16,18,20,22-23,25-27,40,42,45H,8-15,17H2,1-4H3.
What are the key properties of (10,11-dihydroxy-13,13,19,19-tetramethyl-8,16-dioxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate?
(10,11-dihydroxy-13,13,19,19-tetramethyl-8,16-dioxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate has a molecular weight of 723.81 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10,11-dihydroxy-13,13,19,19-tetramethyl-8,16-dioxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 123967623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).