(8R,22Z)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8,25-dimethyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-18-one

C34H42F3N5O3S — CID 169313337

IUPAC(8R,22Z)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8,25-dimethyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-18-one
SMILESCC1C/C=C\CCn2c(=O)c(C3CCS(=O)(=O)CC3)cc3c(ncnc32)N[C@H](C)c2cccc(c2F)C(F)(F)C2CCN(CC2)C1
InChIInChI=1S/C34H42F3N5O3S/c1-22-7-4-3-5-14-42-32-28(19-27(33(42)43)24-12-17-46(44,45)18-13-24)31(38-21-39-32)40-23(2)26-8-6-9-29(30(26)35)34(36,37)25-10-15-41(20-22)16-11-25/h3-4,6,8-9,19,21-25H,5,7,10-18,20H2,1-2H3,(H,38,39,40)/b4-3-/t22?,23-/m1/s1
InChIKeyHVFVPZPQTRDZDY-DITNNGEISA-N
MW657.80 g/mol
LogP6.19
Rot. Bonds1

About (8R,22Z)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8,25-dimethyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-18-one

(8R,22Z)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8,25-dimethyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-18-one (PubChem CID 169313337) has the molecular formula C34H42F3N5O3S and a molecular weight of 657.80 g/mol. Its IUPAC name is (8R,22Z)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8,25-dimethyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-18-one.

Molecular Properties

Compound Name(8R,22Z)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8,25-dimethyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-18-one
PubChem CID169313337
Molecular FormulaC34H42F3N5O3S
Molecular Weight657.80 g/mol
Exact Mass657.30
IUPAC Name(8R,22Z)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8,25-dimethyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-18-one
SMILESCC1C/C=C\CCn2c(=O)c(C3CCS(=O)(=O)CC3)cc3c(ncnc32)N[C@H](C)c2cccc(c2F)C(F)(F)C2CCN(CC2)C1
InChIInChI=1S/C34H42F3N5O3S/c1-22-7-4-3-5-14-42-32-28(19-27(33(42)43)24-12-17-46(44,45)18-13-24)31(38-21-39-32)40-23(2)26-8-6-9-29(30(26)35)34(36,37)25-10-15-41(20-22)16-11-25/h3-4,6,8-9,19,21-25H,5,7,10-18,20H2,1-2H3,(H,38,39,40)/b4-3-/t22?,23-/m1/s1
InChIKeyHVFVPZPQTRDZDY-DITNNGEISA-N
XLogP6.19
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.80
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,22Z)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8,25-dimethyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-18-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8R,22Z)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8,25-dimethyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-18-one?
The IUPAC name of (8R,22Z)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8,25-dimethyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-18-one (CID 169313337) is (8R,22Z)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8,25-dimethyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-18-one.
What is the SMILES notation for (8R,22Z)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8,25-dimethyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-18-one?
The canonical SMILES for (8R,22Z)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8,25-dimethyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-18-one is CC1C/C=C\CCn2c(=O)c(C3CCS(=O)(=O)CC3)cc3c(ncnc32)N[C@H](C)c2cccc(c2F)C(F)(F)C2CCN(CC2)C1.
What is the InChIKey of (8R,22Z)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8,25-dimethyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-18-one?
The InChIKey is HVFVPZPQTRDZDY-DITNNGEISA-N. The full InChI is InChI=1S/C34H42F3N5O3S/c1-22-7-4-3-5-14-42-32-28(19-27(33(42)43)24-12-17-46(44,45)18-13-24)31(38-21-39-32)40-23(2)26-8-6-9-29(30(26)35)34(36,37)25-10-15-41(20-22)16-11-25/h3-4,6,8-9,19,21-25H,5,7,10-18,20H2,1-2H3,(H,38,39,40)/b4-3-/t22?,23-/m1/s1.
What are the key properties of (8R,22Z)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8,25-dimethyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-18-one?
(8R,22Z)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8,25-dimethyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-18-one has a molecular weight of 657.80 g/mol, XLogP of 6.19, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,22Z)-17-(1,1-dioxothian-4-yl)-2,2,32-trifluoro-8,25-dimethyl-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16,22-octaen-18-one is sourced from PubChem (CID 169313337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).