[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 3-methylfuran-2-carboxylate

C34H36F2N2O5S — CID 25255783

IUPAC[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 3-methylfuran-2-carboxylate
SMILESCc1ccoc1C(=O)O[C@]1(C(=O)SCF)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C34H36F2N2O5S/c1-19-11-13-42-29(19)30(40)43-34(31(41)44-18-35)12-10-25-24-9-4-21-14-26-20(17-37-38(26)23-7-5-22(36)6-8-23)15-32(21,2)28(24)27(39)16-33(25,34)3/h5-8,11,13-14,17,24-25,27-28,39H,4,9-10,12,15-16,18H2,1-3H3/t24-,25-,27-,28+,32-,33-,34-/m0/s1
InChIKeySAKTVZREWBYURT-WMXXYARYSA-N
MW622.73 g/mol
LogP6.85
Rot. Bonds5

About [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 3-methylfuran-2-carboxylate

[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 3-methylfuran-2-carboxylate (PubChem CID 25255783) has the molecular formula C34H36F2N2O5S and a molecular weight of 622.73 g/mol. Its IUPAC name is [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 3-methylfuran-2-carboxylate.

Molecular Properties

Compound Name[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 3-methylfuran-2-carboxylate
PubChem CID25255783
Molecular FormulaC34H36F2N2O5S
Molecular Weight622.73 g/mol
Exact Mass622.23
IUPAC Name[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 3-methylfuran-2-carboxylate
SMILESCc1ccoc1C(=O)O[C@]1(C(=O)SCF)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C34H36F2N2O5S/c1-19-11-13-42-29(19)30(40)43-34(31(41)44-18-35)12-10-25-24-9-4-21-14-26-20(17-37-38(26)23-7-5-22(36)6-8-23)15-32(21,2)28(24)27(39)16-33(25,34)3/h5-8,11,13-14,17,24-25,27-28,39H,4,9-10,12,15-16,18H2,1-3H3/t24-,25-,27-,28+,32-,33-,34-/m0/s1
InChIKeySAKTVZREWBYURT-WMXXYARYSA-N
XLogP6.85
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 3-methylfuran-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 3-methylfuran-2-carboxylate?
The IUPAC name of [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 3-methylfuran-2-carboxylate (CID 25255783) is [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 3-methylfuran-2-carboxylate.
What is the SMILES notation for [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 3-methylfuran-2-carboxylate?
The canonical SMILES for [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 3-methylfuran-2-carboxylate is Cc1ccoc1C(=O)O[C@]1(C(=O)SCF)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.
What is the InChIKey of [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 3-methylfuran-2-carboxylate?
The InChIKey is SAKTVZREWBYURT-WMXXYARYSA-N. The full InChI is InChI=1S/C34H36F2N2O5S/c1-19-11-13-42-29(19)30(40)43-34(31(41)44-18-35)12-10-25-24-9-4-21-14-26-20(17-37-38(26)23-7-5-22(36)6-8-23)15-32(21,2)28(24)27(39)16-33(25,34)3/h5-8,11,13-14,17,24-25,27-28,39H,4,9-10,12,15-16,18H2,1-3H3/t24-,25-,27-,28+,32-,33-,34-/m0/s1.
What are the key properties of [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 3-methylfuran-2-carboxylate?
[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 3-methylfuran-2-carboxylate has a molecular weight of 622.73 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 3-methylfuran-2-carboxylate is sourced from PubChem (CID 25255783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).