(8R)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,26-dione

C33H40F3N5O4S — CID 169313194

IUPAC(8R)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,26-dione
SMILESC[C@H]1Nc2ncnc3c2cc(C2CCS(=O)(=O)CC2)c(=O)n3CCCCCCC(=O)N2CCC(CC2)C(F)(F)c2cccc1c2F
InChIInChI=1S/C33H40F3N5O4S/c1-21-24-7-6-8-27(29(24)34)33(35,36)23-10-15-40(16-11-23)28(42)9-4-2-3-5-14-41-31-26(30(39-21)37-20-38-31)19-25(32(41)43)22-12-17-46(44,45)18-13-22/h6-8,19-23H,2-5,9-18H2,1H3,(H,37,38,39)/t21-/m1/s1
InChIKeyYGZBQROTTITNQU-OAQYLSRUSA-N
MW659.78 g/mol
LogP5.69
Rot. Bonds1

About (8R)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,26-dione

(8R)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,26-dione (PubChem CID 169313194) has the molecular formula C33H40F3N5O4S and a molecular weight of 659.78 g/mol. Its IUPAC name is (8R)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,26-dione.

Molecular Properties

Compound Name(8R)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,26-dione
PubChem CID169313194
Molecular FormulaC33H40F3N5O4S
Molecular Weight659.78 g/mol
Exact Mass659.28
IUPAC Name(8R)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,26-dione
SMILESC[C@H]1Nc2ncnc3c2cc(C2CCS(=O)(=O)CC2)c(=O)n3CCCCCCC(=O)N2CCC(CC2)C(F)(F)c2cccc1c2F
InChIInChI=1S/C33H40F3N5O4S/c1-21-24-7-6-8-27(29(24)34)33(35,36)23-10-15-40(16-11-23)28(42)9-4-2-3-5-14-41-31-26(30(39-21)37-20-38-31)19-25(32(41)43)22-12-17-46(44,45)18-13-22/h6-8,19-23H,2-5,9-18H2,1H3,(H,37,38,39)/t21-/m1/s1
InChIKeyYGZBQROTTITNQU-OAQYLSRUSA-N
XLogP5.69
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (8R)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,26-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,26-dione?
The IUPAC name of (8R)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,26-dione (CID 169313194) is (8R)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,26-dione.
What is the SMILES notation for (8R)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,26-dione?
The canonical SMILES for (8R)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,26-dione is C[C@H]1Nc2ncnc3c2cc(C2CCS(=O)(=O)CC2)c(=O)n3CCCCCCC(=O)N2CCC(CC2)C(F)(F)c2cccc1c2F.
What is the InChIKey of (8R)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,26-dione?
The InChIKey is YGZBQROTTITNQU-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H40F3N5O4S/c1-21-24-7-6-8-27(29(24)34)33(35,36)23-10-15-40(16-11-23)28(42)9-4-2-3-5-14-41-31-26(30(39-21)37-20-38-31)19-25(32(41)43)22-12-17-46(44,45)18-13-22/h6-8,19-23H,2-5,9-18H2,1H3,(H,37,38,39)/t21-/m1/s1.
What are the key properties of (8R)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,26-dione?
(8R)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,26-dione has a molecular weight of 659.78 g/mol, XLogP of 5.69, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8-methyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaene-18,26-dione is sourced from PubChem (CID 169313194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).